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

C19H26N6O — CID 144556441

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C19H26N6O/c1-25(2)15-8-9-17(13(10-15)11-20)23-12-16(19(22)26)18(21)24-14-6-4-3-5-7-14/h3-7,12-13,15,17,23H,8-10H2,1-2H3,(H2,21,24)(H2,22,26)/b16-12+/t13-,15+,17+/m1/s1
InChIKeyMGFHPILPYBHCLV-MWGIONBYSA-N
MW354.46 g/mol
LogP1.26
Rot. Bonds6

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

(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (PubChem CID 144556441) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
PubChem CID144556441
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILESCN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C19H26N6O/c1-25(2)15-8-9-17(13(10-15)11-20)23-12-16(19(22)26)18(21)24-14-6-4-3-5-7-14/h3-7,12-13,15,17,23H,8-10H2,1-2H3,(H2,21,24)(H2,22,26)/b16-12+/t13-,15+,17+/m1/s1
InChIKeyMGFHPILPYBHCLV-MWGIONBYSA-N
XLogP1.26
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.26
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)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (CID 144556441) is (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is CN(C)[C@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccccc2)[C@@H](C#N)C1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The InChIKey is MGFHPILPYBHCLV-MWGIONBYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-25(2)15-8-9-17(13(10-15)11-20)23-12-16(19(22)26)18(21)24-14-6-4-3-5-7-14/h3-7,12-13,15,17,23H,8-10H2,1-2H3,(H2,21,24)(H2,22,26)/b16-12+/t13-,15+,17+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide has a molecular weight of 354.46 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 144556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).