2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide

C25H39ClN2O4 — CID 86810096

IUPAC2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
SMILESCCCCN(C(=O)CCl)C(C(=O)NC1CCCCCC1)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C25H39ClN2O4/c1-4-6-15-28(23(29)18-26)24(25(30)27-20-11-9-7-8-10-12-20)19-13-14-21(32-16-5-2)22(17-19)31-3/h13-14,17,20,24H,4-12,15-16,18H2,1-3H3,(H,27,30)
InChIKeyCCNKGCUBNNDALS-UHFFFAOYSA-N
MW467.05 g/mol
LogP5.23
Rot. Bonds12

About 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide

2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (PubChem CID 86810096) has the molecular formula C25H39ClN2O4 and a molecular weight of 467.05 g/mol. Its IUPAC name is 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
PubChem CID86810096
Molecular FormulaC25H39ClN2O4
Molecular Weight467.05 g/mol
Exact Mass466.26
IUPAC Name2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
SMILESCCCCN(C(=O)CCl)C(C(=O)NC1CCCCCC1)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C25H39ClN2O4/c1-4-6-15-28(23(29)18-26)24(25(30)27-20-11-9-7-8-10-12-20)19-13-14-21(32-16-5-2)22(17-19)31-3/h13-14,17,20,24H,4-12,15-16,18H2,1-3H3,(H,27,30)
InChIKeyCCNKGCUBNNDALS-UHFFFAOYSA-N
XLogP5.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810222
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The IUPAC name of 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (CID 86810096) is 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is CCCCN(C(=O)CCl)C(C(=O)NC1CCCCCC1)c1ccc(OCCC)c(OC)c1.
What is the InChIKey of 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The InChIKey is CCNKGCUBNNDALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O4/c1-4-6-15-28(23(29)18-26)24(25(30)27-20-11-9-7-8-10-12-20)19-13-14-21(32-16-5-2)22(17-19)31-3/h13-14,17,20,24H,4-12,15-16,18H2,1-3H3,(H,27,30).
What are the key properties of 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide has a molecular weight of 467.05 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is sourced from PubChem (CID 86810096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).