benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid

C30H49N5O9 — CID 167625530

IUPACbenzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid
SMILESC.CC(C)(C)OC(=O)NCOCC(=O)Cc1ccc(N)cc1.CC(C)(C)OC(=O)NCOCC(=O)O.Nc1ccc(N)cc1
InChIInChI=1S/C15H22N2O4.C8H15NO5.C6H8N2.CH4/c1-15(2,3)21-14(19)17-10-20-9-13(18)8-11-4-6-12(16)7-5-11;1-8(2,3)14-7(12)9-5-13-4-6(10)11;7-5-1-2-6(8)4-3-5;/h4-7H,8-10,16H2,1-3H3,(H,17,19);4-5H2,1-3H3,(H,9,12)(H,10,11);1-4H,7-8H2;1H4
InChIKeyNAVIAOWHWVONKI-UHFFFAOYSA-N
MW623.75 g/mol
LogP3.94
Rot. Bonds10

About benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid

benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid (PubChem CID 167625530) has the molecular formula C30H49N5O9 and a molecular weight of 623.75 g/mol. Its IUPAC name is benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid.

Molecular Properties

Compound Namebenzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid
PubChem CID167625530
Molecular FormulaC30H49N5O9
Molecular Weight623.75 g/mol
Exact Mass623.35
IUPAC Namebenzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid
SMILESC.CC(C)(C)OC(=O)NCOCC(=O)Cc1ccc(N)cc1.CC(C)(C)OC(=O)NCOCC(=O)O.Nc1ccc(N)cc1
InChIInChI=1S/C15H22N2O4.C8H15NO5.C6H8N2.CH4/c1-15(2,3)21-14(19)17-10-20-9-13(18)8-11-4-6-12(16)7-5-11;1-8(2,3)14-7(12)9-5-13-4-6(10)11;7-5-1-2-6(8)4-3-5;/h4-7H,8-10,16H2,1-3H3,(H,17,19);4-5H2,1-3H3,(H,9,12)(H,10,11);1-4H,7-8H2;1H4
InChIKeyNAVIAOWHWVONKI-UHFFFAOYSA-N
XLogP3.94
TPSA227.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid with MolForge

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Related Compounds

tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
1-(4-aminophenyl)-3-ethoxypropan-2-one
CID 116549423
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
2-(4-aminophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65103911
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid?
The IUPAC name of benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid (CID 167625530) is benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid.
What is the SMILES notation for benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid?
The canonical SMILES for benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid is C.CC(C)(C)OC(=O)NCOCC(=O)Cc1ccc(N)cc1.CC(C)(C)OC(=O)NCOCC(=O)O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid?
The InChIKey is NAVIAOWHWVONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.C8H15NO5.C6H8N2.CH4/c1-15(2,3)21-14(19)17-10-20-9-13(18)8-11-4-6-12(16)7-5-11;1-8(2,3)14-7(12)9-5-13-4-6(10)11;7-5-1-2-6(8)4-3-5;/h4-7H,8-10,16H2,1-3H3,(H,17,19);4-5H2,1-3H3,(H,9,12)(H,10,11);1-4H,7-8H2;1H4.
What are the key properties of benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid?
benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid has a molecular weight of 623.75 g/mol, XLogP of 3.94, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;tert-butyl N-[[3-(4-aminophenyl)-2-oxopropoxy]methyl]carbamate;methane;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]acetic acid is sourced from PubChem (CID 167625530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).