2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

C20H32ClN5O — CID 111386582

IUPAC2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H32ClN5O/c1-16-8-14-26(15-9-16)13-5-10-24-20(22-2)25-12-11-23-19(27)17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyFGUPHVWCVGMNEU-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.36
Rot. Bonds8

About 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111386582) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111386582
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H32ClN5O/c1-16-8-14-26(15-9-16)13-5-10-24-20(22-2)25-12-11-23-19(27)17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyFGUPHVWCVGMNEU-UHFFFAOYSA-N
XLogP2.36
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111387233
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111386974
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111386707
2-chloro-N-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110934653
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386619
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111776274
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111386582) is 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCCN1CCC(C)CC1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is FGUPHVWCVGMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-16-8-14-26(15-9-16)13-5-10-24-20(22-2)25-12-11-23-19(27)17-6-3-4-7-18(17)21/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 393.96 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111386582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).