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

C22H32N6O — CID 137176708

IUPAC(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILES[H]/N=C/[C@H]1C[C@@H](N2CCCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccccc1
InChIInChI=1S/C22H32N6O/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/h1,3-4,7-8,14-16,18,20,23,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+,23-14+/t16-,18+,20+/m1/s1
InChIKeyKADHCEFSAGNTOH-WDOYGMIXSA-N
MW396.54 g/mol
LogP2.31
Rot. Bonds7

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

(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (PubChem CID 137176708) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
PubChem CID137176708
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide
SMILES[H]/N=C/[C@H]1C[C@@H](N2CCCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccccc1
InChIInChI=1S/C22H32N6O/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/h1,3-4,7-8,14-16,18,20,23,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+,23-14+/t16-,18+,20+/m1/s1
InChIKeyKADHCEFSAGNTOH-WDOYGMIXSA-N
XLogP2.31
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.31
H-Bond Donors ≤ 54
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-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide (CID 137176708) is (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is [H]/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-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
The InChIKey is KADHCEFSAGNTOH-WDOYGMIXSA-N. The full InChI is InChI=1S/C22H32N6O/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/h1,3-4,7-8,14-16,18,20,23,26H,2,5-6,9-13H2,(H2,24,27)(H2,25,29)/b19-15+,23-14+/t16-,18+,20+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide?
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide has a molecular weight of 396.54 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-piperidin-1-ylcyclohexyl]amino]-2-(N'-phenylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 137176708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).