tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate

C26H39ClN4O4 — CID 144720257

IUPACtert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(Cl)c(CC2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C26H39ClN4O4/c1-25(2,3)35-24(33)31-16-19(17-31)29-8-10-30(11-9-29)23(32)15-28-21-12-18(14-26(4)6-7-26)20(27)13-22(21)34-5/h12-13,19,28H,6-11,14-17H2,1-5H3
InChIKeyFZYIPVRARLSMSD-UHFFFAOYSA-N
MW507.08 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 144720257) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID144720257
Molecular FormulaC26H39ClN4O4
Molecular Weight507.08 g/mol
Exact Mass506.27
IUPAC Nametert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(Cl)c(CC2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C26H39ClN4O4/c1-25(2,3)35-24(33)31-16-19(17-31)29-8-10-30(11-9-29)23(32)15-28-21-12-18(14-26(4)6-7-26)20(27)13-22(21)34-5/h12-13,19,28H,6-11,14-17H2,1-5H3
InChIKeyFZYIPVRARLSMSD-UHFFFAOYSA-N
XLogP3.87
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
CID 90460456
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
CID 140721343
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71909700
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate (CID 144720257) is tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate is COc1cc(Cl)c(CC2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is FZYIPVRARLSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O4/c1-25(2,3)35-24(33)31-16-19(17-31)29-8-10-30(11-9-29)23(32)15-28-21-12-18(14-26(4)6-7-26)20(27)13-22(21)34-5/h12-13,19,28H,6-11,14-17H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 507.08 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 144720257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).