tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate

C21H24N4O3 — CID 146022175

IUPACtert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)25-15-9-5-4-8-14(15)12-19(26)22-13-18-23-16-10-6-7-11-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeyGDNQDVKJJWTIOS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate

tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate (PubChem CID 146022175) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
PubChem CID146022175
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)25-15-9-5-4-8-14(15)12-19(26)22-13-18-23-16-10-6-7-11-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeyGDNQDVKJJWTIOS-UHFFFAOYSA-N
XLogP3.77
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67747066
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
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N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
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2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate
CID 162670501
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
CID 112684952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate (CID 146022175) is tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1CC(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate?
The InChIKey is GDNQDVKJJWTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)28-20(27)25-15-9-5-4-8-14(15)12-19(26)22-13-18-23-16-10-6-7-11-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27).
What are the key properties of tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 146022175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).