N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide

C24H30N3O2+ — CID 7619156

IUPACN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/p+1/t22-/m0/s1
InChIKeyCDRPPIDMSYXPCL-QFIPXVFZSA-O
MW392.52 g/mol
LogP2.11
Rot. Bonds4

About N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide

N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide (PubChem CID 7619156) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
PubChem CID7619156
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC NameN-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/p+1/t22-/m0/s1
InChIKeyCDRPPIDMSYXPCL-QFIPXVFZSA-O
XLogP2.11
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide
CID 7554506
N-(4-ethylphenyl)-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146283
4-(4-acetylpiperazine-1-carbonyl)-N-(4-ethylphenyl)cyclohexane-1-carboxamide
CID 109147720
1-(cyclopropanecarbonyl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 26880034
N-(4-ethylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006644
N-(4-ethylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113006643
N-(4-propan-2-ylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 4911605
N-(4-ethylphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223112
1-(4-tert-butylbenzoyl)-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 113006650
1-(3,4-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 113006649
4-N-butan-2-yl-1-N-(4-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145490
1-(cyclopropanecarbonyl)-N-(4-phenylphenyl)piperidine-4-carboxamide
CID 51155668

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide (CID 7619156) is N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide is CCc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4C[NH2+]3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is CDRPPIDMSYXPCL-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-2-17-7-9-21(10-8-17)26-23(28)18-11-13-27(14-12-18)24(29)22-15-19-5-3-4-6-20(19)16-25-22/h3-10,18,22,25H,2,11-16H2,1H3,(H,26,28)/p+1/t22-/m0/s1.
What are the key properties of N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide?
N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 392.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 7619156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).