benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate

C18H19N5O2 — CID 46881884

IUPACbenzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
SMILESN#C[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H19N5O2/c19-11-16(10-13-6-8-15(9-7-13)22-17(20)21)23-18(24)25-12-14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1
InChIKeyLITMQKSVCWTOSP-INIZCTEOSA-N
MW337.38 g/mol
LogP1.95
Rot. Bonds6

About benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate

benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate (PubChem CID 46881884) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
PubChem CID46881884
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Namebenzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
SMILESN#C[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H19N5O2/c19-11-16(10-13-6-8-15(9-7-13)22-17(20)21)23-18(24)25-12-14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1
InChIKeyLITMQKSVCWTOSP-INIZCTEOSA-N
XLogP1.95
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-[(1S)-2-[3-[[(4-carbamoylpiperidin-1-yl)-fluoro-oxo-λ6-sulfanylidene]amino]phenyl]-1-cyanoethyl]carbamate
CID 154573620
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
CID 11736400
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate (CID 46881884) is benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate is N#C[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate?
The InChIKey is LITMQKSVCWTOSP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-11-16(10-13-6-8-15(9-7-13)22-17(20)21)23-18(24)25-12-14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate?
benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 46881884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).