N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide

C22H30N4O3 — CID 36825652

IUPACN-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCNC(=O)Nc1cccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30N4O3/c1-23-21(29)26-18-4-2-3-17(10-18)25-19(27)5-6-24-20(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,24,28)(H,25,27)(H2,23,26,29)
InChIKeyCAYDHNQSOKGAGA-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.10
Rot. Bonds6

About N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 36825652) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID36825652
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCNC(=O)Nc1cccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H30N4O3/c1-23-21(29)26-18-4-2-3-17(10-18)25-19(27)5-6-24-20(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,24,28)(H,25,27)(H2,23,26,29)
InChIKeyCAYDHNQSOKGAGA-UHFFFAOYSA-N
XLogP3.10
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-oxo-3-(3-sulfamoylanilino)propyl]adamantane-1-carboxamide
CID 8574726
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56529953
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
N-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 38044635
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108924095

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide (CID 36825652) is N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide is CNC(=O)Nc1cccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is CAYDHNQSOKGAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-21(29)26-18-4-2-3-17(10-18)25-19(27)5-6-24-20(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,24,28)(H,25,27)(H2,23,26,29).
What are the key properties of N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 36825652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).