(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide

C22H31ClN4O — CID 143705982

IUPAC(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide
SMILES[H]/N=C(/C=C\C(=O)NC1CCC(CN)(c2cccc(Cl)c2)CC1)N1CCCCC1
InChIInChI=1S/C22H31ClN4O/c23-18-6-4-5-17(15-18)22(16-24)11-9-19(10-12-22)26-21(28)8-7-20(25)27-13-2-1-3-14-27/h4-8,15,19,25H,1-3,9-14,16,24H2,(H,26,28)/b8-7-,25-20-
InChIKeyCTUKKHOCYBPBFN-RNORZAPUSA-N
MW402.97 g/mol
LogP3.61
Rot. Bonds5

About (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide

(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide (PubChem CID 143705982) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide
PubChem CID143705982
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide
SMILES[H]/N=C(/C=C\C(=O)NC1CCC(CN)(c2cccc(Cl)c2)CC1)N1CCCCC1
InChIInChI=1S/C22H31ClN4O/c23-18-6-4-5-17(15-18)22(16-24)11-9-19(10-12-22)26-21(28)8-7-20(25)27-13-2-1-3-14-27/h4-8,15,19,25H,1-3,9-14,16,24H2,(H,26,28)/b8-7-,25-20-
InChIKeyCTUKKHOCYBPBFN-RNORZAPUSA-N
XLogP3.61
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide (CID 143705982) is (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide is [H]/N=C(/C=C\C(=O)NC1CCC(CN)(c2cccc(Cl)c2)CC1)N1CCCCC1.
What is the InChIKey of (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide?
The InChIKey is CTUKKHOCYBPBFN-RNORZAPUSA-N. The full InChI is InChI=1S/C22H31ClN4O/c23-18-6-4-5-17(15-18)22(16-24)11-9-19(10-12-22)26-21(28)8-7-20(25)27-13-2-1-3-14-27/h4-8,15,19,25H,1-3,9-14,16,24H2,(H,26,28)/b8-7-,25-20-.
What are the key properties of (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide?
(Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide has a molecular weight of 402.97 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-imino-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 143705982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).