[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate

C27H34N4O5 — CID 19598414

IUPAC[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate
SMILESCCn1c(=O)n(C(=O)OCC2CCN(CC(C)NC(=O)OCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C27H34N4O5/c1-3-30-23-11-7-8-12-24(23)31(26(30)33)27(34)36-19-22-13-15-29(16-14-22)17-20(2)28-25(32)35-18-21-9-5-4-6-10-21/h4-12,20,22H,3,13-19H2,1-2H3,(H,28,32)
InChIKeyMLNNZKIBDKAPSP-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.83
Rot. Bonds8

About [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate

[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 19598414) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Name[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate
PubChem CID19598414
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate
SMILESCCn1c(=O)n(C(=O)OCC2CCN(CC(C)NC(=O)OCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C27H34N4O5/c1-3-30-23-11-7-8-12-24(23)31(26(30)33)27(34)36-19-22-13-15-29(16-14-22)17-20(2)28-25(32)35-18-21-9-5-4-6-10-21/h4-12,20,22H,3,13-19H2,1-2H3,(H,28,32)
InChIKeyMLNNZKIBDKAPSP-UHFFFAOYSA-N
XLogP3.83
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate
CID 57224249
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
CID 68587886
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
CID 134210961
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481
3-ethyl-N-[[1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-yl]methyl]-2-oxobenzimidazole-1-carboxamide
CID 67368075
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate
CID 18695978
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039

Frequently Asked Questions

What is the IUPAC name of [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate (CID 19598414) is [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate is CCn1c(=O)n(C(=O)OCC2CCN(CC(C)NC(=O)OCc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is MLNNZKIBDKAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-30-23-11-7-8-12-24(23)31(26(30)33)27(34)36-19-22-13-15-29(16-14-22)17-20(2)28-25(32)35-18-21-9-5-4-6-10-21/h4-12,20,22H,3,13-19H2,1-2H3,(H,28,32).
What are the key properties of [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate?
[1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl]methyl 3-ethyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 19598414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).