acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile

C19H24ClN5O — CID 144556315

IUPACacetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
SMILESC#C.C#N.NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O.C2H2.CHN/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12;2*1-2/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22);1-2H;1H/b14-10+;;
InChIKeyJAFVJQDZUDOQFM-YZEJZXAXSA-N
MW373.89 g/mol
LogP3.01
Rot. Bonds5

About acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile

acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile (PubChem CID 144556315) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile.

Molecular Properties

Compound Nameacetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
PubChem CID144556315
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Nameacetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
SMILESC#C.C#N.NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O.C2H2.CHN/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12;2*1-2/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22);1-2H;1H/b14-10+;;
InChIKeyJAFVJQDZUDOQFM-YZEJZXAXSA-N
XLogP3.01
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 53.01
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate
CID 164542939
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
(E)-2-carbamimidoyl-3-(cyclopentylamino)prop-2-enamide
CID 143678400
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879
(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556433
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
1-(4-chlorophenyl)-1-cyclohexylurea
CID 68800466
(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307630
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile?
The IUPAC name of acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile (CID 144556315) is acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile.
What is the SMILES notation for acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile?
The canonical SMILES for acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile is C#C.C#N.NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile?
The InChIKey is JAFVJQDZUDOQFM-YZEJZXAXSA-N. The full InChI is InChI=1S/C16H21ClN4O.C2H2.CHN/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12;2*1-2/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22);1-2H;1H/b14-10+;;.
What are the key properties of acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile?
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile has a molecular weight of 373.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile is sourced from PubChem (CID 144556315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).