2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

C21H34ClN5O — CID 111637528

IUPAC2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-4-11-24-19(28)15-26-21(23-5-2)25-14-17-9-7-12-27(3)20(17)16-8-6-10-18(22)13-16/h6,8,10,13,17,20H,4-5,7,9,11-12,14-15H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyPHQLCZWEWLVQOL-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.80
Rot. Bonds8

About 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (PubChem CID 111637528) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
PubChem CID111637528
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-4-11-24-19(28)15-26-21(23-5-2)25-14-17-9-7-12-27(3)20(17)16-8-6-10-18(22)13-16/h6,8,10,13,17,20H,4-5,7,9,11-12,14-15H2,1-3H3,(H,24,28)(H2,23,25,26)
InChIKeyPHQLCZWEWLVQOL-UHFFFAOYSA-N
XLogP2.80
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.80
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'}

Analyze 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111637740
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111772022
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111637738
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111637502
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (CID 111637528) is 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)NCC1CCCN(C)C1c1cccc(Cl)c1.
What is the InChIKey of 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is PHQLCZWEWLVQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-4-11-24-19(28)15-26-21(23-5-2)25-14-17-9-7-12-27(3)20(17)16-8-6-10-18(22)13-16/h6,8,10,13,17,20H,4-5,7,9,11-12,14-15H2,1-3H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 407.99 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111637528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).