3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide

C21H28ClN3O2 — CID 26584433

IUPAC3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28ClN3O2/c1-13-17(22)3-2-4-18(13)24-19(26)5-6-23-20(27)25-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-4,14-16H,5-12H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyOACMBMNCTLRMCK-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.25
Rot. Bonds5

About 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide

3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 26584433) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID26584433
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28ClN3O2/c1-13-17(22)3-2-4-18(13)24-19(26)5-6-23-20(27)25-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-4,14-16H,5-12H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyOACMBMNCTLRMCK-UHFFFAOYSA-N
XLogP4.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
2-chloro-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 7915102
2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
CID 55807245
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063
1-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide;hydrochloride
CID 119311030
3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-2-methylpentanamide
CID 119762109

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide (CID 26584433) is 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide is Cc1c(Cl)cccc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is OACMBMNCTLRMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-13-17(22)3-2-4-18(13)24-19(26)5-6-23-20(27)25-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-4,14-16H,5-12H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide?
3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 389.93 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 26584433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).