tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

C21H29N5O4 — CID 108548264

IUPACtert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)22-9-6-18(27)25-15-7-10-26(11-8-15)19(28)14-4-5-16-17(12-14)24-13-23-16/h4-5,12-13,15H,6-11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27)
InChIKeyZYXPJNJCSQQBHO-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108548264) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108548264
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nametert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)22-9-6-18(27)25-15-7-10-26(11-8-15)19(28)14-4-5-16-17(12-14)24-13-23-16/h4-5,12-13,15H,6-11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27)
InChIKeyZYXPJNJCSQQBHO-UHFFFAOYSA-N
XLogP2.20
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 110821514
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556405
tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548290
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
CID 108565757
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553251
N-[1-(3-methylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554529
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 108552749
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554460
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 108557671
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554461
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110821508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108548264) is tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is ZYXPJNJCSQQBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)22-9-6-18(27)25-15-7-10-26(11-8-15)19(28)14-4-5-16-17(12-14)24-13-23-16/h4-5,12-13,15H,6-11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27).
What are the key properties of tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108548264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).