N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide

C19H27N5O3 — CID 110813939

IUPACN-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H27N5O3/c1-19(2,3)22-18(27)24-8-4-7-23(9-10-24)16(25)12-13-5-6-14-15(11-13)21-17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27)(H2,20,21,26)
InChIKeyOPHGWHJZPYIHTM-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.44
Rot. Bonds2

About N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110813939) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110813939
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC NameN-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H27N5O3/c1-19(2,3)22-18(27)24-8-4-7-23(9-10-24)16(25)12-13-5-6-14-15(11-13)21-17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27)(H2,20,21,26)
InChIKeyOPHGWHJZPYIHTM-UHFFFAOYSA-N
XLogP1.44
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813796
N-tert-butyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813828
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
5-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydrobenzimidazol-2-one
CID 110802098
N-tert-butyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811014
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811775
5-[2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-2-oxoethyl]-1,3-dihydrobenzimidazol-2-one
CID 138035514
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 110772125
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
5-[2-oxo-2-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 167895937
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide (CID 110813939) is N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OPHGWHJZPYIHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-19(2,3)22-18(27)24-8-4-7-23(9-10-24)16(25)12-13-5-6-14-15(11-13)21-17(26)20-14/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27)(H2,20,21,26).
What are the key properties of N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).