2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide

C15H22ClN3 — CID 169365970

IUPAC2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide
SMILESCC1CCCCN1Cc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C15H22ClN3/c1-12-5-2-3-8-19(12)11-13-6-4-7-14(9-13)18-15(17)10-16/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H2,17,18)
InChIKeyFNYSOWXHNVCGAY-UHFFFAOYSA-N
MW279.82 g/mol
LogP3.29
Rot. Bonds4

About 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide

2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide (PubChem CID 169365970) has the molecular formula C15H22ClN3 and a molecular weight of 279.82 g/mol. Its IUPAC name is 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide
PubChem CID169365970
Molecular FormulaC15H22ClN3
Molecular Weight279.82 g/mol
Exact Mass279.15
IUPAC Name2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide
SMILESCC1CCCCN1Cc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C15H22ClN3/c1-12-5-2-3-8-19(12)11-13-6-4-7-14(9-13)18-15(17)10-16/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H2,17,18)
InChIKeyFNYSOWXHNVCGAY-UHFFFAOYSA-N
XLogP3.29
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
CID 169361064
2-chloro-N'-[4-(2-methylpiperidin-1-yl)phenyl]ethanimidamide
CID 169368063
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
2-methyl-1-[(3-propylphenyl)methyl]pyrrolidine
CID 171523670
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059
2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide
CID 169368357
2-methyl-1-[(3-prop-2-enylphenyl)methyl]pyrrolidine
CID 165444484
[4-[(2-methylpiperidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 63888634
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide (CID 169365970) is 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide is CC1CCCCN1Cc1cccc(/N=C(/N)CCl)c1.
What is the InChIKey of 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide?
The InChIKey is FNYSOWXHNVCGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-12-5-2-3-8-19(12)11-13-6-4-7-14(9-13)18-15(17)10-16/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H2,17,18).
What are the key properties of 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide?
2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide has a molecular weight of 279.82 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanimidamide is sourced from PubChem (CID 169365970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).