N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide

C21H17NO — CID 97057426

IUPACN-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
SMILESC#CC[C@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C21H17NO/c1-2-8-20(17-10-4-3-5-11-17)22-21(23)19-14-13-16-9-6-7-12-18(16)15-19/h1,3-7,9-15,20H,8H2,(H,22,23)/t20-/m0/s1
InChIKeySKODTPGDAVQQMP-FQEVSTJZSA-N
MW299.37 g/mol
LogP4.33
Rot. Bonds4

About N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide

N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide (PubChem CID 97057426) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
PubChem CID97057426
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC NameN-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
SMILESC#CC[C@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C21H17NO/c1-2-8-20(17-10-4-3-5-11-17)22-21(23)19-14-13-16-9-6-7-12-18(16)15-19/h1,3-7,9-15,20H,8H2,(H,22,23)/t20-/m0/s1
InChIKeySKODTPGDAVQQMP-FQEVSTJZSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
CID 97063453
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 71908993
4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674180
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide (CID 97057426) is N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide is C#CC[C@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide?
The InChIKey is SKODTPGDAVQQMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17NO/c1-2-8-20(17-10-4-3-5-11-17)22-21(23)19-14-13-16-9-6-7-12-18(16)15-19/h1,3-7,9-15,20H,8H2,(H,22,23)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide?
N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide is sourced from PubChem (CID 97057426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).