N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide

C26H36ClN4O3+ — CID 166087001

IUPACN-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide
SMILESCN(COC[n+]1cccc(C(=O)NCCCCCN)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C26H35ClN4O3/c1-30(26(14-6-5-13-24(26)32)22-11-3-4-12-23(22)27)19-34-20-31-17-9-10-21(18-31)25(33)29-16-8-2-7-15-28/h3-4,9-12,17-18H,2,5-8,13-16,19-20,28H2,1H3/p+1
InChIKeyBMBULLCNVVWJLE-UHFFFAOYSA-O
MW488.05 g/mol
LogP3.39
Rot. Bonds12

About N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide

N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide (PubChem CID 166087001) has the molecular formula C26H36ClN4O3+ and a molecular weight of 488.05 g/mol. Its IUPAC name is N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide
PubChem CID166087001
Molecular FormulaC26H36ClN4O3+
Molecular Weight488.05 g/mol
Exact Mass487.25
IUPAC NameN-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide
SMILESCN(COC[n+]1cccc(C(=O)NCCCCCN)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C26H35ClN4O3/c1-30(26(14-6-5-13-24(26)32)22-11-3-4-12-23(22)27)19-34-20-31-17-9-10-21(18-31)25(33)29-16-8-2-7-15-28/h3-4,9-12,17-18H,2,5-8,13-16,19-20,28H2,1H3/p+1
InChIKeyBMBULLCNVVWJLE-UHFFFAOYSA-O
XLogP3.39
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide
CID 166087022
2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid
CID 166021702
2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
CID 166087049
(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
CID 166087053
(2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid
CID 166021692
(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
CID 166021664
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
1-[[[1-[(2Z,4Z)-2-chlorohepta-2,4,6-trien-3-yl]-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxylic acid;chloromethane
CID 166087080

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide (CID 166087001) is N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide is CN(COC[n+]1cccc(C(=O)NCCCCCN)c1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is BMBULLCNVVWJLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35ClN4O3/c1-30(26(14-6-5-13-24(26)32)22-11-3-4-12-23(22)27)19-34-20-31-17-9-10-21(18-31)25(33)29-16-8-2-7-15-28/h3-4,9-12,17-18H,2,5-8,13-16,19-20,28H2,1H3/p+1.
What are the key properties of N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide?
N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 488.05 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 166087001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).