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

C22H30N6O — CID 144556454

IUPAC(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILESN#C[C@H]1C[C@@H](N2CCCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccccc1
InChIInChI=1S/C22H30N6O/c23-14-16-13-18(28-11-5-2-6-12-28)9-10-20(16)26-15-19(22(25)29)21(24)27-17-7-3-1-4-8-17/h1,3-4,7-8,15-16,18,20,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+/t16-,18+,20+/m1/s1
InChIKeyQBDJWUCRBRWGSB-PBGFMISTSA-N
MW394.52 g/mol
LogP2.18
Rot. Bonds6

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

(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (PubChem CID 144556454) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
PubChem CID144556454
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILESN#C[C@H]1C[C@@H](N2CCCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccccc1
InChIInChI=1S/C22H30N6O/c23-14-16-13-18(28-11-5-2-6-12-28)9-10-20(16)26-15-19(22(25)29)21(24)27-17-7-3-1-4-8-17/h1,3-4,7-8,15-16,18,20,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+/t16-,18+,20+/m1/s1
InChIKeyQBDJWUCRBRWGSB-PBGFMISTSA-N
XLogP2.18
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.18
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-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (CID 144556454) is (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is N#C[C@H]1C[C@@H](N2CCCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccccc1.
What is the InChIKey of (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The InChIKey is QBDJWUCRBRWGSB-PBGFMISTSA-N. The full InChI is InChI=1S/C22H30N6O/c23-14-16-13-18(28-11-5-2-6-12-28)9-10-20(16)26-15-19(22(25)29)21(24)27-17-7-3-1-4-8-17/h1,3-4,7-8,15-16,18,20,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+/t16-,18+,20+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-cyano-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 2.18, 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-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 144556454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).