3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide

C21H34ClN5O — CID 111637740

IUPAC3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-5-24-20(26-14-21(2,3)19(23)28)25-13-16-9-7-11-27(4)18(16)15-8-6-10-17(22)12-15/h6,8,10,12,16,18H,5,7,9,11,13-14H2,1-4H3,(H2,23,28)(H2,24,25,26)
InChIKeyQOULMJDWCOZHJO-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.79
Rot. Bonds7

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

3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111637740) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111637740
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C21H34ClN5O/c1-5-24-20(26-14-21(2,3)19(23)28)25-13-16-9-7-11-27(4)18(16)15-8-6-10-17(22)12-15/h6,8,10,12,16,18H,5,7,9,11,13-14H2,1-4H3,(H2,23,28)(H2,24,25,26)
InChIKeyQOULMJDWCOZHJO-UHFFFAOYSA-N
XLogP2.79
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.79
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'}

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Related Compounds

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111637528
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
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide (CID 111637740) is 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide is CCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCN(C)C1c1cccc(Cl)c1.
What is the InChIKey of 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is QOULMJDWCOZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-5-24-20(26-14-21(2,3)19(23)28)25-13-16-9-7-11-27(4)18(16)15-8-6-10-17(22)12-15/h6,8,10,12,16,18H,5,7,9,11,13-14H2,1-4H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 407.99 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111637740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).