N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide

C21H21N3O — CID 91675506

IUPACN-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide
SMILESNc1ccc(N2CCCC2)c(NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C21H21N3O/c22-16-10-11-20(24-12-3-4-13-24)19(14-16)23-21(25)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13,22H2,(H,23,25)
InChIKeyQMNMFLBXHLJXCH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.27
Rot. Bonds3

About N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide

N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide (PubChem CID 91675506) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide
PubChem CID91675506
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide
SMILESNc1ccc(N2CCCC2)c(NC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C21H21N3O/c22-16-10-11-20(24-12-3-4-13-24)19(14-16)23-21(25)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13,22H2,(H,23,25)
InChIKeyQMNMFLBXHLJXCH-UHFFFAOYSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 91675791
N-(5-amino-2-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91675480
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]naphthalene-1-carboxamide
CID 11496999
N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]naphthalene-1-carboxamide
CID 11584133
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[3-(cyclopropylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42755975
N-(5-amino-2-piperidin-1-ylphenyl)-4-ethylbenzamide
CID 91675436
N-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42756994
N-(5-amino-2-morpholin-4-ylphenyl)-2-methoxybenzamide
CID 91675331

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide?
The IUPAC name of N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide (CID 91675506) is N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide.
What is the SMILES notation for N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide?
The canonical SMILES for N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide is Nc1ccc(N2CCCC2)c(NC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide?
The InChIKey is QMNMFLBXHLJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c22-16-10-11-20(24-12-3-4-13-24)19(14-16)23-21(25)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13,22H2,(H,23,25).
What are the key properties of N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide?
N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide is sourced from PubChem (CID 91675506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).