acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate

C34H42N4O2 — CID 142271377

IUPACacetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate
SMILESC#C.CC.CCc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1.N#C/N=C(\N)Oc1ccccc1
InChIInChI=1S/C22H27NO.C8H7N3O.C2H6.C2H2/c1-2-18-11-7-8-14-20(18)21(24)23-17-22(15-9-4-10-16-22)19-12-5-3-6-13-19;9-6-11-8(10)12-7-4-2-1-3-5-7;2*1-2/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,23,24);1-5H,(H2,10,11);1-2H3;1-2H
InChIKeyGPSWORXMMUIIGG-UHFFFAOYSA-N
MW538.74 g/mol
LogP7.02
Rot. Bonds6

About acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate

acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate (PubChem CID 142271377) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate.

Molecular Properties

Compound Nameacetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate
PubChem CID142271377
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Nameacetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate
SMILESC#C.CC.CCc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1.N#C/N=C(\N)Oc1ccccc1
InChIInChI=1S/C22H27NO.C8H7N3O.C2H6.C2H2/c1-2-18-11-7-8-14-20(18)21(24)23-17-22(15-9-4-10-16-22)19-12-5-3-6-13-19;9-6-11-8(10)12-7-4-2-1-3-5-7;2*1-2/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,23,24);1-5H,(H2,10,11);1-2H3;1-2H
InChIKeyGPSWORXMMUIIGG-UHFFFAOYSA-N
XLogP7.02
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
ethanamine;ethane;formaldehyde;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylaniline
CID 142271382
methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871591
1-(2-amino-2-oxoethyl)-2-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
CID 92635144
N-[[4-[(N'-cyanocarbamimidoyl)-methylamino]-1-phenylcyclohexyl]methyl]-2,4,5-trimethoxybenzamide
CID 18449663
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
1-benzyl-5-N-ethyl-4-oxo-3-N-[(1-phenylcyclohexyl)methyl]pyridine-3,5-dicarboxamide
CID 26403133
phenyl N-[(1-hydroxycyclohexyl)methyl]carbamate
CID 65110390
acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide
CID 142271452
4-[4-[(1-phenylcyclobutyl)methylcarbamoyl]phenoxy]benzamide
CID 56546048

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate?
The IUPAC name of acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate (CID 142271377) is acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate.
What is the SMILES notation for acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate?
The canonical SMILES for acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate is C#C.CC.CCc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1.N#C/N=C(\N)Oc1ccccc1.
What is the InChIKey of acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate?
The InChIKey is GPSWORXMMUIIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.C8H7N3O.C2H6.C2H2/c1-2-18-11-7-8-14-20(18)21(24)23-17-22(15-9-4-10-16-22)19-12-5-3-6-13-19;9-6-11-8(10)12-7-4-2-1-3-5-7;2*1-2/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3,(H,23,24);1-5H,(H2,10,11);1-2H3;1-2H.
What are the key properties of acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate?
acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate has a molecular weight of 538.74 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-ethyl-N-[(1-phenylcyclohexyl)methyl]benzamide;phenyl N'-cyanocarbamimidate is sourced from PubChem (CID 142271377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).