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

C26H35ClN2O5 — CID 86810222

IUPAC2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccco2)C(=O)CCl)cc1OC
InChIInChI=1S/C26H35ClN2O5/c1-3-14-34-22-13-12-19(16-23(22)32-2)25(26(31)28-20-9-6-4-5-7-10-20)29(24(30)17-27)18-21-11-8-15-33-21/h8,11-13,15-16,20,25H,3-7,9-10,14,17-18H2,1-2H3,(H,28,31)
InChIKeyDRDRFBBRJPVZTM-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.22
Rot. Bonds11

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

2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (PubChem CID 86810222) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
PubChem CID86810222
Molecular FormulaC26H35ClN2O5
Molecular Weight491.03 g/mol
Exact Mass490.22
IUPAC Name2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccco2)C(=O)CCl)cc1OC
InChIInChI=1S/C26H35ClN2O5/c1-3-14-34-22-13-12-19(16-23(22)32-2)25(26(31)28-20-9-6-4-5-7-10-20)29(24(30)17-27)18-21-11-8-15-33-21/h8,11-13,15-16,20,25H,3-7,9-10,14,17-18H2,1-2H3,(H,28,31)
InChIKeyDRDRFBBRJPVZTM-UHFFFAOYSA-N
XLogP5.22
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
CID 25447123
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
CID 649047
(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)-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 51393782
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 25311473

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (CID 86810222) is 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is CCCOc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccco2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
The InChIKey is DRDRFBBRJPVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O5/c1-3-14-34-22-13-12-19(16-23(22)32-2)25(26(31)28-20-9-6-4-5-7-10-20)29(24(30)17-27)18-21-11-8-15-33-21/h8,11-13,15-16,20,25H,3-7,9-10,14,17-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide has a molecular weight of 491.03 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is sourced from PubChem (CID 86810222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).