2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide

C24H33ClN4O3 — CID 55807245

IUPAC2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN4O3/c1-14(2)27-22(31)19-4-3-18(25)10-20(19)28-21(30)5-6-26-23(32)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,27,31)(H,28,30)(H2,26,29,32)
InChIKeyVZGNSCKWSGFWDA-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.07
Rot. Bonds7

About 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide

2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide (PubChem CID 55807245) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
PubChem CID55807245
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN4O3/c1-14(2)27-22(31)19-4-3-18(25)10-20(19)28-21(30)5-6-26-23(32)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,27,31)(H,28,30)(H2,26,29,32)
InChIKeyVZGNSCKWSGFWDA-UHFFFAOYSA-N
XLogP4.07
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzamidopropanoylamino)-4-chloro-N-propan-2-ylbenzamide
CID 55807341
2-(3-aminopropanoylamino)-4-chloro-N-propan-2-ylbenzamide;hydrochloride
CID 119283724
3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 26584433
3-(1-adamantylcarbamoylamino)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780167
3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
4-chloro-2-[3-(4-methoxyphenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 55807308
1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea
CID 35930615
4-chloro-2-(3-piperidin-4-ylbutanoylamino)-N-propan-2-ylbenzamide
CID 119713086
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
2-[3-(2-aminophenyl)propanoylamino]-4-chloro-N-propan-2-ylbenzamide;hydrochloride
CID 120608743
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108896104

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide (CID 55807245) is 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is VZGNSCKWSGFWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-14(2)27-22(31)19-4-3-18(25)10-20(19)28-21(30)5-6-26-23(32)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h3-4,10,14-17H,5-9,11-13H2,1-2H3,(H,27,31)(H,28,30)(H2,26,29,32).
What are the key properties of 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 461.01 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55807245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).