(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C30H41ClN2O6 — CID 98364235

IUPAC(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc([C@@H](C(=O)NC2CCCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)cc1OC
InChIInChI=1S/C30H41ClN2O6/c1-5-39-25-15-13-22(19-27(25)38-4)29(30(35)32-23-10-8-6-7-9-11-23)33(28(34)20-31)17-16-21-12-14-24(36-2)26(18-21)37-3/h12-15,18-19,23,29H,5-11,16-17,20H2,1-4H3,(H,32,35)/t29-/m0/s1
InChIKeyCPLAXMPWNNFIPG-LJAQVGFWSA-N
MW561.12 g/mol
LogP5.30
Rot. Bonds13

About (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 98364235) has the molecular formula C30H41ClN2O6 and a molecular weight of 561.12 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID98364235
Molecular FormulaC30H41ClN2O6
Molecular Weight561.12 g/mol
Exact Mass560.27
IUPAC Name(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc([C@@H](C(=O)NC2CCCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)cc1OC
InChIInChI=1S/C30H41ClN2O6/c1-5-39-25-15-13-22(19-27(25)38-4)29(30(35)32-23-10-8-6-7-9-11-23)33(28(34)20-31)17-16-21-12-14-24(36-2)26(18-21)37-3/h12-15,18-19,23,29H,5-11,16-17,20H2,1-4H3,(H,32,35)/t29-/m0/s1
InChIKeyCPLAXMPWNNFIPG-LJAQVGFWSA-N
XLogP5.30
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
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
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
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
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 3191414
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 98364235) is (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc([C@@H](C(=O)NC2CCCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)cc1OC.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is CPLAXMPWNNFIPG-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H41ClN2O6/c1-5-39-25-15-13-22(19-27(25)38-4)29(30(35)32-23-10-8-6-7-9-11-23)33(28(34)20-31)17-16-21-12-14-24(36-2)26(18-21)37-3/h12-15,18-19,23,29H,5-11,16-17,20H2,1-4H3,(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 561.12 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 98364235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).