tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate

C21H23N5O4 — CID 108917164

IUPACtert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)22-11-18(27)25-14-5-4-6-15(10-14)26-19(28)13-7-8-16-17(9-13)24-12-23-16/h4-10,12H,11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27)(H,26,28)
InChIKeyCIMPRAKDZBBIQX-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate (PubChem CID 108917164) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
PubChem CID108917164
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nametert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)22-11-18(27)25-14-5-4-6-15(10-14)26-19(28)13-7-8-16-17(9-13)24-12-23-16/h4-10,12H,11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27)(H,26,28)
InChIKeyCIMPRAKDZBBIQX-UHFFFAOYSA-N
XLogP3.28
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
tert-butyl N-[2-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916963
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
N-(3-chlorophenyl)-3H-benzimidazole-5-carboxamide
CID 18847548
N-[3-(2-methylbut-3-yn-2-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 166206630
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate (CID 108917164) is tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate?
The InChIKey is CIMPRAKDZBBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-21(2,3)30-20(29)22-11-18(27)25-14-5-4-6-15(10-14)26-19(28)13-7-8-16-17(9-13)24-12-23-16/h4-10,12H,11H2,1-3H3,(H,22,29)(H,23,24)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(3H-benzimidazole-5-carbonylamino)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).