tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate

C37H58N8O7 — CID 159739064

IUPACtert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
SMILESC=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1N1CCN(C)CC1.COc1cc(N2CCN(C)CC2)c(N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O4.C17H28N4O3/c1-7-18(25)21-14-12-15(22-19(26)28-20(2,3)4)17(27-6)13-16(14)24-10-8-23(5)9-11-24;1-17(2,3)24-16(22)19-13-10-12(18)14(11-15(13)23-5)21-8-6-20(4)7-9-21/h7,12-13H,1,8-11H2,2-6H3,(H,21,25)(H,22,26);10-11H,6-9,18H2,1-5H3,(H,19,22)
InChIKeyNCFDJGYJQDFGLP-UHFFFAOYSA-N
MW726.92 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate

tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 159739064) has the molecular formula C37H58N8O7 and a molecular weight of 726.92 g/mol. Its IUPAC name is tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
PubChem CID159739064
Molecular FormulaC37H58N8O7
Molecular Weight726.92 g/mol
Exact Mass726.44
IUPAC Nametert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
SMILESC=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1N1CCN(C)CC1.COc1cc(N2CCN(C)CC2)c(N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N4O4.C17H28N4O3/c1-7-18(25)21-14-12-15(22-19(26)28-20(2,3)4)17(27-6)13-16(14)24-10-8-23(5)9-11-24;1-17(2,3)24-16(22)19-13-10-12(18)14(11-15(13)23-5)21-8-6-20(4)7-9-21/h7,12-13H,1,8-11H2,2-6H3,(H,21,25)(H,22,26);10-11H,6-9,18H2,1-5H3,(H,19,22)
InChIKeyNCFDJGYJQDFGLP-UHFFFAOYSA-N
XLogP5.29
TPSA163.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
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N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
CID 139377702
N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
CID 161005798
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide
CID 162761842
N-[5-[[6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155696460
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137421766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate (CID 159739064) is tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1N1CCN(C)CC1.COc1cc(N2CCN(C)CC2)c(N)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate?
The InChIKey is NCFDJGYJQDFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.C17H28N4O3/c1-7-18(25)21-14-12-15(22-19(26)28-20(2,3)4)17(27-6)13-16(14)24-10-8-23(5)9-11-24;1-17(2,3)24-16(22)19-13-10-12(18)14(11-15(13)23-5)21-8-6-20(4)7-9-21/h7,12-13H,1,8-11H2,2-6H3,(H,21,25)(H,22,26);10-11H,6-9,18H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate?
tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 726.92 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 159739064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).