1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide

C19H29Cl2N3O2+2 — CID 7233669

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c20-17-2-1-15(13-18(17)21)14-24-6-3-16(4-7-24)19(25)22-5-8-23-9-11-26-12-10-23/h1-2,13,16H,3-12,14H2,(H,22,25)/p+2
InChIKeyVZAGNGGVCPYWJM-UHFFFAOYSA-P
MW402.37 g/mol
LogP-0.18
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide (PubChem CID 7233669) has the molecular formula C19H29Cl2N3O2+2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
PubChem CID7233669
Molecular FormulaC19H29Cl2N3O2+2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3O2/c20-17-2-1-15(13-18(17)21)14-24-6-3-16(4-7-24)19(25)22-5-8-23-9-11-26-12-10-23/h1-2,13,16H,3-12,14H2,(H,22,25)/p+2
InChIKeyVZAGNGGVCPYWJM-UHFFFAOYSA-P
XLogP-0.18
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 6966263
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324238
1-(1,3-benzoxazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)piperidine-4-carboxamide
CID 4082568
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7299995
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829
2-(2,4-dichlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 2634680
N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
CID 7720034
2-chloro-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7286130
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311
(1S,2S,4R)-N-(2-morpholin-4-ium-4-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11874328
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7301168

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide (CID 7233669) is 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide is O=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
The InChIKey is VZAGNGGVCPYWJM-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H27Cl2N3O2/c20-17-2-1-15(13-18(17)21)14-24-6-3-16(4-7-24)19(25)22-5-8-23-9-11-26-12-10-23/h1-2,13,16H,3-12,14H2,(H,22,25)/p+2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide has a molecular weight of 402.37 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7233669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).