3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine

C23H43N5 — CID 129135556

IUPAC3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine
SMILESCN1CCN(C[C@@H]2CC=C(C3CNC(N)C(C4CCC(N)CC4)C3)CC2)CC1
InChIInChI=1S/C23H43N5/c1-27-10-12-28(13-11-27)16-17-2-4-18(5-3-17)20-14-22(23(25)26-15-20)19-6-8-21(24)9-7-19/h4,17,19-23,26H,2-3,5-16,24-25H2,1H3/t17-,19?,20?,21?,22?,23?/m1/s1
InChIKeyHCQSAUUFXDTTGZ-BKTBLYOBSA-N
MW389.63 g/mol
LogP1.99
Rot. Bonds4

About 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine

3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine (PubChem CID 129135556) has the molecular formula C23H43N5 and a molecular weight of 389.63 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine
PubChem CID129135556
Molecular FormulaC23H43N5
Molecular Weight389.63 g/mol
Exact Mass389.35
IUPAC Name3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine
SMILESCN1CCN(C[C@@H]2CC=C(C3CNC(N)C(C4CCC(N)CC4)C3)CC2)CC1
InChIInChI=1S/C23H43N5/c1-27-10-12-28(13-11-27)16-17-2-4-18(5-3-17)20-14-22(23(25)26-15-20)19-6-8-21(24)9-7-19/h4,17,19-23,26H,2-3,5-16,24-25H2,1H3/t17-,19?,20?,21?,22?,23?/m1/s1
InChIKeyHCQSAUUFXDTTGZ-BKTBLYOBSA-N
XLogP1.99
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine?
The IUPAC name of 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine (CID 129135556) is 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine.
What is the SMILES notation for 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine?
The canonical SMILES for 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine is CN1CCN(C[C@@H]2CC=C(C3CNC(N)C(C4CCC(N)CC4)C3)CC2)CC1.
What is the InChIKey of 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine?
The InChIKey is HCQSAUUFXDTTGZ-BKTBLYOBSA-N. The full InChI is InChI=1S/C23H43N5/c1-27-10-12-28(13-11-27)16-17-2-4-18(5-3-17)20-14-22(23(25)26-15-20)19-6-8-21(24)9-7-19/h4,17,19-23,26H,2-3,5-16,24-25H2,1H3/t17-,19?,20?,21?,22?,23?/m1/s1.
What are the key properties of 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine?
3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine has a molecular weight of 389.63 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-5-[(4S)-4-[(4-methylpiperazin-1-yl)methyl]cyclohexen-1-yl]piperidin-2-amine is sourced from PubChem (CID 129135556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).