N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide

C25H36ClN3O — CID 20670036

IUPACN-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NCCN2CCCCC2)ccc1Cl
InChIInChI=1S/C25H36ClN3O/c26-23-5-4-21(27-6-9-29-7-2-1-3-8-29)13-22(23)24(30)28-17-25-14-18-10-19(15-25)12-20(11-18)16-25/h4-5,13,18-20,27H,1-3,6-12,14-17H2,(H,28,30)
InChIKeyVVGIUVBHYQOUIW-UHFFFAOYSA-N
MW430.04 g/mol
LogP5.18
Rot. Bonds7

About N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide

N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide (PubChem CID 20670036) has the molecular formula C25H36ClN3O and a molecular weight of 430.04 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
PubChem CID20670036
Molecular FormulaC25H36ClN3O
Molecular Weight430.04 g/mol
Exact Mass429.25
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NCCN2CCCCC2)ccc1Cl
InChIInChI=1S/C25H36ClN3O/c26-23-5-4-21(27-6-9-29-7-2-1-3-8-29)13-22(23)24(30)28-17-25-14-18-10-19(15-25)12-20(11-18)16-25/h4-5,13,18-20,27H,1-3,6-12,14-17H2,(H,28,30)
InChIKeyVVGIUVBHYQOUIW-UHFFFAOYSA-N
XLogP5.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.04
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
CID 131724406
N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide
CID 10227074
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide (CID 20670036) is N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NCCN2CCCCC2)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide?
The InChIKey is VVGIUVBHYQOUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O/c26-23-5-4-21(27-6-9-29-7-2-1-3-8-29)13-22(23)24(30)28-17-25-14-18-10-19(15-25)12-20(11-18)16-25/h4-5,13,18-20,27H,1-3,6-12,14-17H2,(H,28,30).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide?
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide has a molecular weight of 430.04 g/mol, XLogP of 5.18, 7 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-5-(2-piperidin-1-ylethylamino)benzamide is sourced from PubChem (CID 20670036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).