benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate

C28H38N4O3 — CID 18695978

IUPACbenzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate
SMILESCCn1c(=O)n(C2CCN(C(C)(C)CCCNC(=O)OCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H38N4O3/c1-4-31-24-13-8-9-14-25(24)32(27(31)34)23-15-19-30(20-16-23)28(2,3)17-10-18-29-26(33)35-21-22-11-6-5-7-12-22/h5-9,11-14,23H,4,10,15-21H2,1-3H3,(H,29,33)
InChIKeyURNCIGZXZIAJPY-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.95
Rot. Bonds9

About benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate

benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate (PubChem CID 18695978) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate
PubChem CID18695978
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Namebenzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate
SMILESCCn1c(=O)n(C2CCN(C(C)(C)CCCNC(=O)OCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C28H38N4O3/c1-4-31-24-13-8-9-14-25(24)32(27(31)34)23-15-19-30(20-16-23)28(2,3)17-10-18-29-26(33)35-21-22-11-6-5-7-12-22/h5-9,11-14,23H,4,10,15-21H2,1-3H3,(H,29,33)
InChIKeyURNCIGZXZIAJPY-UHFFFAOYSA-N
XLogP4.95
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamate
CID 112504938
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
CID 162406820
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate (CID 18695978) is benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate is CCn1c(=O)n(C2CCN(C(C)(C)CCCNC(=O)OCc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate?
The InChIKey is URNCIGZXZIAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-4-31-24-13-8-9-14-25(24)32(27(31)34)23-15-19-30(20-16-23)28(2,3)17-10-18-29-26(33)35-21-22-11-6-5-7-12-22/h5-9,11-14,23H,4,10,15-21H2,1-3H3,(H,29,33).
What are the key properties of benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate?
benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate has a molecular weight of 478.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(3-ethyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-4-methylpentyl]carbamate is sourced from PubChem (CID 18695978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).