N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide

C27H37N3O2 — CID 3262158

IUPACN-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C(=O)NC2CC2)CC1
InChIInChI=1S/C27H37N3O2/c1-17-6-8-30(9-7-17)24-5-4-22(13-23(24)25(31)28-21-2-3-21)29-26(32)27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,17-21H,2-3,6-12,14-16H2,1H3,(H,28,31)(H,29,32)
InChIKeyYXBHKYTVQOAOPA-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.97
Rot. Bonds5

About N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide

N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide (PubChem CID 3262158) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
PubChem CID3262158
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C(=O)NC2CC2)CC1
InChIInChI=1S/C27H37N3O2/c1-17-6-8-30(9-7-17)24-5-4-22(13-23(24)25(31)28-21-2-3-21)29-26(32)27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,17-21H,2-3,6-12,14-16H2,1H3,(H,28,31)(H,29,32)
InChIKeyYXBHKYTVQOAOPA-UHFFFAOYSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 5189813
5-acetamido-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 42757156
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 4265195
N-cyclopropyl-2-(4-methylpiperidin-1-yl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 4645895
N-cyclopropyl-5-[(2,6-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 1067391
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 4304484
5-[(4-butoxybenzoyl)amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 4313980
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 1066572
N-cyclohexyl-5-[(2,4-dichlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3299631
N-cyclopropyl-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065596
N-cyclohexyl-5-[(2,4-dimethoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3643543
N-[4-[(1-ethylpiperidin-4-yl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 30134734

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide (CID 3262158) is N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide is CC1CCN(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C(=O)NC2CC2)CC1.
What is the InChIKey of N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide?
The InChIKey is YXBHKYTVQOAOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-17-6-8-30(9-7-17)24-5-4-22(13-23(24)25(31)28-21-2-3-21)29-26(32)27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,17-21H,2-3,6-12,14-16H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide?
N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 3262158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).