4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide

C20H31N5O — CID 134567416

IUPAC4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NCC2(N3CCN(C)CC3)CCCC2)ccc1N
InChIInChI=1S/C20H31N5O/c1-15(21)17-13-16(5-6-18(17)22)19(26)23-14-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13,21H,3-4,7-12,14,22H2,1-2H3,(H,23,26)/b21-15+
InChIKeyCDHFMIHCBWHNGR-RCCKNPSSSA-N
MW357.50 g/mol
LogP1.95
Rot. Bonds5

About 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide

4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide (PubChem CID 134567416) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide
PubChem CID134567416
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NCC2(N3CCN(C)CC3)CCCC2)ccc1N
InChIInChI=1S/C20H31N5O/c1-15(21)17-13-16(5-6-18(17)22)19(26)23-14-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13,21H,3-4,7-12,14,22H2,1-2H3,(H,23,26)/b21-15+
InChIKeyCDHFMIHCBWHNGR-RCCKNPSSSA-N
XLogP1.95
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The IUPAC name of 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide (CID 134567416) is 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide.
What is the SMILES notation for 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The canonical SMILES for 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide is [H]/N=C(\C)c1cc(C(=O)NCC2(N3CCN(C)CC3)CCCC2)ccc1N.
What is the InChIKey of 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The InChIKey is CDHFMIHCBWHNGR-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15(21)17-13-16(5-6-18(17)22)19(26)23-14-20(7-3-4-8-20)25-11-9-24(2)10-12-25/h5-6,13,21H,3-4,7-12,14,22H2,1-2H3,(H,23,26)/b21-15+.
What are the key properties of 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide has a molecular weight of 357.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethanimidoyl-N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 134567416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).