N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide

C23H32ClN3O — CID 18381521

IUPACN-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCNCC2)cc1Cl
InChIInChI=1S/C23H32ClN3O/c24-21-11-19(27-6-1-4-25-5-7-27)2-3-20(21)22(28)26-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18,25H,1,4-10,12-15H2,(H,26,28)
InChIKeyKSGPQSJEDYGCSV-UHFFFAOYSA-N
MW401.98 g/mol
LogP4.09
Rot. Bonds4

About N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide

N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide (PubChem CID 18381521) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide
PubChem CID18381521
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCNCC2)cc1Cl
InChIInChI=1S/C23H32ClN3O/c24-21-11-19(27-6-1-4-25-5-7-27)2-3-20(21)22(28)26-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18,25H,1,4-10,12-15H2,(H,26,28)
InChIKeyKSGPQSJEDYGCSV-UHFFFAOYSA-N
XLogP4.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide
CID 18381512
2-chloro-5-(4-hydroxypiperidin-4-yl)-N-(1-tricyclo[3.3.1.03,7]nonanylmethyl)benzamide
CID 163423915
N-(1-adamantylmethyl)-2-(nitromethyl)-3-piperazin-1-ylbenzamide
CID 152955628
2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane
CID 173258924
N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide
CID 23729878
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-4-ylethoxy)benzamide
CID 18336920
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide
CID 58860768
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate
CID 18381496
N-(1-adamantylmethyl)-3-amino-2-chlorobenzamide
CID 20670051

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide (CID 18381521) is N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCCNCC2)cc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide?
The InChIKey is KSGPQSJEDYGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O/c24-21-11-19(27-6-1-4-25-5-7-27)2-3-20(21)22(28)26-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18,25H,1,4-10,12-15H2,(H,26,28).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide?
N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide has a molecular weight of 401.98 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 18381521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).