benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H22N4O3 — CID 74348646

IUPACbenzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C#N)N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)
InChIKeyFTJHEEIVOBBMMC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.31
Rot. Bonds7

About benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 74348646) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID74348646
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namebenzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C#N)N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)
InChIKeyFTJHEEIVOBBMMC-UHFFFAOYSA-N
XLogP2.31
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 162421352
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138470963
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 74348646) is benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C#N)N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FTJHEEIVOBBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26).
What are the key properties of benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 74348646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).