4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide

C21H20N2O — CID 141228030

IUPAC4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C21H20N2O/c22-21(24)19-11-9-17(10-12-19)4-2-1-3-16-5-7-18(8-6-16)15-23-20-13-14-20/h1,3,5-12,20,23H,13-15H2,(H2,22,24)/b3-1+
InChIKeyPBSKKGOCEKOUJR-HNQUOIGGSA-N
MW316.40 g/mol
LogP3.10
Rot. Bonds5

About 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide

4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide (PubChem CID 141228030) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide
PubChem CID141228030
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C21H20N2O/c22-21(24)19-11-9-17(10-12-19)4-2-1-3-16-5-7-18(8-6-16)15-23-20-13-14-20/h1,3,5-12,20,23H,13-15H2,(H2,22,24)/b3-1+
InChIKeyPBSKKGOCEKOUJR-HNQUOIGGSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 71598732
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[[(4-methylcyclohexyl)amino]methyl]benzamide
CID 28579759
4-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]benzamide
CID 119107058
4-[[(1-tert-butylpiperidin-4-yl)amino]methyl]benzamide
CID 60932416
4-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43215986
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
4-[(cyclopropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026385
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide?
The IUPAC name of 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide (CID 141228030) is 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide.
What is the SMILES notation for 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide?
The canonical SMILES for 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide is NC(=O)c1ccc(C#C/C=C/c2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide?
The InChIKey is PBSKKGOCEKOUJR-HNQUOIGGSA-N. The full InChI is InChI=1S/C21H20N2O/c22-21(24)19-11-9-17(10-12-19)4-2-1-3-16-5-7-18(8-6-16)15-23-20-13-14-20/h1,3,5-12,20,23H,13-15H2,(H2,22,24)/b3-1+.
What are the key properties of 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide?
4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide has a molecular weight of 316.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzamide is sourced from PubChem (CID 141228030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).