benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate

C29H27N3O4 — CID 55653455

IUPACbenzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccn2)c1)OCc1ccccc1
InChIInChI=1S/C29H27N3O4/c33-28(31-24-15-9-16-26(19-24)35-21-25-14-7-8-17-30-25)27(18-22-10-3-1-4-11-22)32-29(34)36-20-23-12-5-2-6-13-23/h1-17,19,27H,18,20-21H2,(H,31,33)(H,32,34)
InChIKeyMHFJBYJAYRVPKN-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.14
Rot. Bonds10

About benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate

benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate (PubChem CID 55653455) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate
PubChem CID55653455
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Namebenzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccn2)c1)OCc1ccccc1
InChIInChI=1S/C29H27N3O4/c33-28(31-24-15-9-16-26(19-24)35-21-25-14-7-8-17-30-25)27(18-22-10-3-1-4-11-22)32-29(34)36-20-23-12-5-2-6-13-23/h1-17,19,27H,18,20-21H2,(H,31,33)(H,32,34)
InChIKeyMHFJBYJAYRVPKN-UHFFFAOYSA-N
XLogP5.14
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(2S)-2-hydroxy-2-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 75514519
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 170883054
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699939
4-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 38670554
benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate (CID 55653455) is benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)Nc1cccc(OCc2ccccn2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate?
The InChIKey is MHFJBYJAYRVPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-28(31-24-15-9-16-26(19-24)35-21-25-14-7-8-17-30-25)27(18-22-10-3-1-4-11-22)32-29(34)36-20-23-12-5-2-6-13-23/h1-17,19,27H,18,20-21H2,(H,31,33)(H,32,34).
What are the key properties of benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate?
benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethoxy)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 55653455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).