cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C18H16N4O3 — CID 87927155

IUPACcyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)OCC#N
InChIInChI=1S/C18H16N4O3/c19-7-9-21-17(23)16(22-18(24)25-10-8-20)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,16H,9-10,12H2,(H,21,23)(H,22,24)
InChIKeyCLCXKHXKCIPLRV-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.64
Rot. Bonds6

About cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 87927155) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namecyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID87927155
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namecyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)OCC#N
InChIInChI=1S/C18H16N4O3/c19-7-9-21-17(23)16(22-18(24)25-10-8-20)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,16H,9-10,12H2,(H,21,23)(H,22,24)
InChIKeyCLCXKHXKCIPLRV-UHFFFAOYSA-N
XLogP1.64
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927230
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825

Frequently Asked Questions

What is the IUPAC name of cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 87927155) is cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is N#CCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)OCC#N.
What is the InChIKey of cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is CLCXKHXKCIPLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-7-9-21-17(23)16(22-18(24)25-10-8-20)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,16H,9-10,12H2,(H,21,23)(H,22,24).
What are the key properties of cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 336.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87927155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).