N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide

C25H36ClN3O2 — CID 18381512

IUPACN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCN2CCNCC2CO)ccc1Cl
InChIInChI=1S/C25H36ClN3O2/c26-23-2-1-17(3-5-29-6-4-27-14-21(29)15-30)10-22(23)24(31)28-16-25-11-18-7-19(12-25)9-20(8-18)13-25/h1-2,10,18-21,27,30H,3-9,11-16H2,(H,28,31)
InChIKeyQLQRJRDLLBEWCM-UHFFFAOYSA-N
MW446.04 g/mol
LogP3.09
Rot. Bonds7

About N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 18381512) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide
PubChem CID18381512
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCN2CCNCC2CO)ccc1Cl
InChIInChI=1S/C25H36ClN3O2/c26-23-2-1-17(3-5-29-6-4-27-14-21(29)15-30)10-22(23)24(31)28-16-25-11-18-7-19(12-25)9-20(8-18)13-25/h1-2,10,18-21,27,30H,3-9,11-16H2,(H,28,31)
InChIKeyQLQRJRDLLBEWCM-UHFFFAOYSA-N
XLogP3.09
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-2-chloro-4-(1,4-diazepan-1-yl)benzamide
CID 18381521
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
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-4-ylethoxy)benzamide
CID 18336920
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide
CID 25192712

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide (CID 18381512) is N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCN2CCNCC2CO)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is QLQRJRDLLBEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O2/c26-23-2-1-17(3-5-29-6-4-27-14-21(29)15-30)10-22(23)24(31)28-16-25-11-18-7-19(12-25)9-20(8-18)13-25/h1-2,10,18-21,27,30H,3-9,11-16H2,(H,28,31).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 446.04 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 18381512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).