benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate

C21H24N4O3 — CID 18116769

IUPACbenzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCn1c(CNC(=O)[C@H](C)NC(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-3-25-18-12-8-7-11-17(18)24-19(25)13-22-20(26)15(2)23-21(27)28-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyYTZUKWKKVVQDHP-HNNXBMFYSA-N
MW380.45 g/mol
LogP2.99
Rot. Bonds7

About benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18116769) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18116769
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namebenzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCCn1c(CNC(=O)[C@H](C)NC(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-3-25-18-12-8-7-11-17(18)24-19(25)13-22-20(26)15(2)23-21(27)28-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyYTZUKWKKVVQDHP-HNNXBMFYSA-N
XLogP2.99
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]propanoate
CID 61151100
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2R)-1-(1,3-oxazol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 166323967
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 55429806
(2R)-2-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]propanamide
CID 119866308
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 17477086
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate (CID 18116769) is benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate is CCn1c(CNC(=O)[C@H](C)NC(=O)OCc2ccccc2)nc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YTZUKWKKVVQDHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-25-18-12-8-7-11-17(18)24-19(25)13-22-20(26)15(2)23-21(27)28-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(1-ethylbenzimidazol-2-yl)methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18116769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).