benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

C25H26N2O5 — CID 43007898

IUPACbenzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-30-22-14-13-20(16-23(22)31-2)26-24(28)21(15-18-9-5-3-6-10-18)27-25(29)32-17-19-11-7-4-8-12-19/h3-14,16,21H,15,17H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyQXUWMQHGQFCNTM-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.18
Rot. Bonds9

About benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 43007898) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID43007898
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Namebenzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-30-22-14-13-20(16-23(22)31-2)26-24(28)21(15-18-9-5-3-6-10-18)27-25(29)32-17-19-11-7-4-8-12-19/h3-14,16,21H,15,17H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyQXUWMQHGQFCNTM-UHFFFAOYSA-N
XLogP4.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(2S)-2-(carbamoylamino)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 30475898
benzyl N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18287386
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 133116290
2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699939
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 43007898) is benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QXUWMQHGQFCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-30-22-14-13-20(16-23(22)31-2)26-24(28)21(15-18-9-5-3-6-10-18)27-25(29)32-17-19-11-7-4-8-12-19/h3-14,16,21H,15,17H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 434.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 43007898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).