N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide

C25H26Cl2N2O3 — CID 66977384

IUPACN-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](N)c2ccc(Cl)cc2)c(OC(C)C)c1
InChIInChI=1S/C25H26Cl2N2O3/c1-15(2)32-22-14-20(31-3)12-13-21(22)25(30)29-24(17-6-10-19(27)11-7-17)23(28)16-4-8-18(26)9-5-16/h4-15,23-24H,28H2,1-3H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyITAFVKOGQVRPPK-RPWUZVMVSA-N
MW473.40 g/mol
LogP5.96
Rot. Bonds8

About N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide

N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide (PubChem CID 66977384) has the molecular formula C25H26Cl2N2O3 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide
PubChem CID66977384
Molecular FormulaC25H26Cl2N2O3
Molecular Weight473.40 g/mol
Exact Mass472.13
IUPAC NameN-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](N)c2ccc(Cl)cc2)c(OC(C)C)c1
InChIInChI=1S/C25H26Cl2N2O3/c1-15(2)32-22-14-20(31-3)12-13-21(22)25(30)29-24(17-6-10-19(27)11-7-17)23(28)16-4-8-18(26)9-5-16/h4-15,23-24H,28H2,1-3H3,(H,29,30)/t23-,24+/m1/s1
InChIKeyITAFVKOGQVRPPK-RPWUZVMVSA-N
XLogP5.96
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 27830567
2-amino-N-[1-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61118306
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
CID 118548096
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726595
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
N-(2,5-dimethylphenyl)-4-methoxy-2-propan-2-yloxybenzamide
CID 119046619
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
N-[4-[(1R)-1-hydroxyethyl]phenyl]-2,4-dimethoxybenzamide
CID 100803459
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,4-dimethoxybenzamide
CID 26907594
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
5-chloro-2-hydroxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 155540745

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide (CID 66977384) is N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide is COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)[C@H](N)c2ccc(Cl)cc2)c(OC(C)C)c1.
What is the InChIKey of N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide?
The InChIKey is ITAFVKOGQVRPPK-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3/c1-15(2)32-22-14-20(31-3)12-13-21(22)25(30)29-24(17-6-10-19(27)11-7-17)23(28)16-4-8-18(26)9-5-16/h4-15,23-24H,28H2,1-3H3,(H,29,30)/t23-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide?
N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide has a molecular weight of 473.40 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-4-methoxy-2-propan-2-yloxybenzamide is sourced from PubChem (CID 66977384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).