1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea

C25H36N4O2 — CID 175461156

IUPAC1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC(N)CC5)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C25H36N4O2/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)28-22(31)27-20-5-3-18(4-6-20)21(30)29-9-7-19(26)8-10-29/h3-6,17,19H,7-16,26H2,1-2H3,(H2,27,28,31)/t17?,23-,24+,25?
InChIKeyXZJATMHEMWEKGY-FXOOJFCESA-N
MW424.59 g/mol
LogP4.12
Rot. Bonds3

About 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea

1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea (PubChem CID 175461156) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
PubChem CID175461156
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC(N)CC5)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C25H36N4O2/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)28-22(31)27-20-5-3-18(4-6-20)21(30)29-9-7-19(26)8-10-29/h3-6,17,19H,7-16,26H2,1-2H3,(H2,27,28,31)/t17?,23-,24+,25?
InChIKeyXZJATMHEMWEKGY-FXOOJFCESA-N
XLogP4.12
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea with MolForge

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Related Compounds

N-[1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]benzoyl]piperidin-4-yl]propanamide
CID 156780893
1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
CID 3352396
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3,5-dichlorobenzamide
CID 119373556
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 166062740
1-methyl-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea
CID 47326206
1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 119412031
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]-3-propan-2-ylurea;hydrochloride
CID 120814203
(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
N-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119412143
(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
CID 177382199
(4-aminopiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 18071748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea?
The IUPAC name of 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea (CID 175461156) is 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea.
What is the SMILES notation for 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea?
The canonical SMILES for 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea is C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)N5CCC(N)CC5)cc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea?
The InChIKey is XZJATMHEMWEKGY-FXOOJFCESA-N. The full InChI is InChI=1S/C25H36N4O2/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)28-22(31)27-20-5-3-18(4-6-20)21(30)29-9-7-19(26)8-10-29/h3-6,17,19H,7-16,26H2,1-2H3,(H2,27,28,31)/t17?,23-,24+,25?.
What are the key properties of 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea?
1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea has a molecular weight of 424.59 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea is sourced from PubChem (CID 175461156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).