N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C18H17N3O3 — CID 87926791

IUPACN-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O3/c19-10-11-20-18(24)16(12-13-6-8-15(22)9-7-13)21-17(23)14-4-2-1-3-5-14/h1-9,16,22H,11-12H2,(H,20,24)(H,21,23)
InChIKeyQDXJMPRQUCWKKV-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.37
Rot. Bonds6

About N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 87926791) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID87926791
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17N3O3/c19-10-11-20-18(24)16(12-13-6-8-15(22)9-7-13)21-17(23)14-4-2-1-3-5-14/h1-9,16,22H,11-12H2,(H,20,24)(H,21,23)
InChIKeyQDXJMPRQUCWKKV-UHFFFAOYSA-N
XLogP1.37
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid
CID 119249422
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 87926791) is N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is N#CCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is QDXJMPRQUCWKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-10-11-20-18(24)16(12-13-6-8-15(22)9-7-13)21-17(23)14-4-2-1-3-5-14/h1-9,16,22H,11-12H2,(H,20,24)(H,21,23).
What are the key properties of N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 323.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87926791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).