4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide

C22H35ClN4O2 — CID 19108393

IUPAC4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide
SMILESCCCC(N)(CCC)C1C(NC(=O)c2cc(Cl)c(N)cc2OC)C2CCN1CC2
InChIInChI=1S/C22H35ClN4O2/c1-4-8-22(25,9-5-2)20-19(14-6-10-27(20)11-7-14)26-21(28)15-12-16(23)17(24)13-18(15)29-3/h12-14,19-20H,4-11,24-25H2,1-3H3,(H,26,28)
InChIKeyUEIKAQPZPWXZGB-UHFFFAOYSA-N
MW423.00 g/mol
LogP3.42
Rot. Bonds8

About 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide

4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide (PubChem CID 19108393) has the molecular formula C22H35ClN4O2 and a molecular weight of 423.00 g/mol. Its IUPAC name is 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide
PubChem CID19108393
Molecular FormulaC22H35ClN4O2
Molecular Weight423.00 g/mol
Exact Mass422.24
IUPAC Name4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide
SMILESCCCC(N)(CCC)C1C(NC(=O)c2cc(Cl)c(N)cc2OC)C2CCN1CC2
InChIInChI=1S/C22H35ClN4O2/c1-4-8-22(25,9-5-2)20-19(14-6-10-27(20)11-7-14)26-21(28)15-12-16(23)17(24)13-18(15)29-3/h12-14,19-20H,4-11,24-25H2,1-3H3,(H,26,28)
InChIKeyUEIKAQPZPWXZGB-UHFFFAOYSA-N
XLogP3.42
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
4-amino-5-chloro-2-methoxy-N-[(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide;(E)-but-2-enedioic acid
CID 162316926
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-N-[(3S,4R,5R,7R)-1-azatricyclo[3.3.1.03,7]nonan-4-yl]-5-chloro-2-methoxybenzamide
CID 10903347
4-amino-5-chloro-N-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide;dihydrochloride
CID 18643698
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-2-methoxy-N-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 139786669
tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
CID 67283222

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide (CID 19108393) is 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide is CCCC(N)(CCC)C1C(NC(=O)c2cc(Cl)c(N)cc2OC)C2CCN1CC2.
What is the InChIKey of 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is UEIKAQPZPWXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O2/c1-4-8-22(25,9-5-2)20-19(14-6-10-27(20)11-7-14)26-21(28)15-12-16(23)17(24)13-18(15)29-3/h12-14,19-20H,4-11,24-25H2,1-3H3,(H,26,28).
What are the key properties of 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide?
4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 423.00 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-aminoheptan-4-yl)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 19108393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).