(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide

C19H25ClN6O — CID 137176663

IUPAC(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(Cl)cc2)[C@@H](C#N)C1
InChIInChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyQYNKPLZPOFDIDE-FIZULQGTSA-N
MW388.90 g/mol
LogP1.91
Rot. Bonds6

About (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide (PubChem CID 137176663) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide
PubChem CID137176663
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(Cl)cc2)[C@@H](C#N)C1
InChIInChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyQYNKPLZPOFDIDE-FIZULQGTSA-N
XLogP1.91
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide (CID 137176663) is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide is CN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(Cl)cc2)[C@@H](C#N)C1.
What is the InChIKey of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide?
The InChIKey is QYNKPLZPOFDIDE-FIZULQGTSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15,17,24H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b16-11+/t12-,15+,17+/m1/s1.
What are the key properties of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide has a molecular weight of 388.90 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).