6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine

C21H35N5 — CID 134567417

IUPAC6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine
SMILES[H]/N=C(\C)C1CC(C(=C)NCC2(N3CCN(C)CC3)CCCC2)=CC=C1N
InChIInChI=1S/C21H35N5/c1-16(22)19-14-18(6-7-20(19)23)17(2)24-15-21(8-4-5-9-21)26-12-10-25(3)11-13-26/h6-7,19,22,24H,2,4-5,8-15,23H2,1,3H3/b22-16+
InChIKeyLVCXBHNMPVRVMX-CJLVFECKSA-N
MW357.55 g/mol
LogP2.48
Rot. Bonds6

About 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine

6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine (PubChem CID 134567417) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine
PubChem CID134567417
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine
SMILES[H]/N=C(\C)C1CC(C(=C)NCC2(N3CCN(C)CC3)CCCC2)=CC=C1N
InChIInChI=1S/C21H35N5/c1-16(22)19-14-18(6-7-20(19)23)17(2)24-15-21(8-4-5-9-21)26-12-10-25(3)11-13-26/h6-7,19,22,24H,2,4-5,8-15,23H2,1,3H3/b22-16+
InChIKeyLVCXBHNMPVRVMX-CJLVFECKSA-N
XLogP2.48
TPSA68.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine (CID 134567417) is 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine is [H]/N=C(\C)C1CC(C(=C)NCC2(N3CCN(C)CC3)CCCC2)=CC=C1N.
What is the InChIKey of 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is LVCXBHNMPVRVMX-CJLVFECKSA-N. The full InChI is InChI=1S/C21H35N5/c1-16(22)19-14-18(6-7-20(19)23)17(2)24-15-21(8-4-5-9-21)26-12-10-25(3)11-13-26/h6-7,19,22,24H,2,4-5,8-15,23H2,1,3H3/b22-16+.
What are the key properties of 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine?
6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 357.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethanimidoyl-4-[1-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]ethenyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 134567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).