N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

C27H31N3O5 — CID 42704114

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O5/c1-33-23-12-8-7-11-21(23)29-27(32)30-22(17-19-9-5-4-6-10-19)26(31)28-16-15-20-13-14-24(34-2)25(18-20)35-3/h4-14,18,22H,15-17H2,1-3H3,(H,28,31)(H2,29,30,32)
InChIKeyHTDDPEHISWGNSK-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.80
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 42704114) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID42704114
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCOc1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O5/c1-33-23-12-8-7-11-21(23)29-27(32)30-22(17-19-9-5-4-6-10-19)26(31)28-16-15-20-13-14-24(34-2)25(18-20)35-3/h4-14,18,22H,15-17H2,1-3H3,(H,28,31)(H2,29,30,32)
InChIKeyHTDDPEHISWGNSK-UHFFFAOYSA-N
XLogP3.80
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyphenyl)urea
CID 52593578
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
2-[(2-methoxyphenyl)carbamoylamino]-3-phenyl-N-(1-phenylethyl)propanamide
CID 42701995
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide (CID 42704114) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is COc1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is HTDDPEHISWGNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-33-23-12-8-7-11-21(23)29-27(32)30-22(17-19-9-5-4-6-10-19)26(31)28-16-15-20-13-14-24(34-2)25(18-20)35-3/h4-14,18,22H,15-17H2,1-3H3,(H,28,31)(H2,29,30,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 477.56 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 42704114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).