4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one

C31H32ClN3O3 — CID 144880652

IUPAC4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one
SMILESCCC(=O)c1cccc(C(O)c2ccc(Cn3ccccc3=O)cc2)c1.[H]/N=C(\CC)c1cc(Cl)ccc1N
InChIInChI=1S/C22H21NO3.C9H11ClN2/c1-2-20(24)18-6-5-7-19(14-18)22(26)17-11-9-16(10-12-17)15-23-13-4-3-8-21(23)25;1-2-8(11)7-5-6(10)3-4-9(7)12/h3-14,22,26H,2,15H2,1H3;3-5,11H,2,12H2,1H3/b;11-8+
InChIKeyOGCLFDVRRAYRPH-IBMQDACXSA-N
MW530.07 g/mol
LogP6.27
Rot. Bonds8

About 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one

4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one (PubChem CID 144880652) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one
PubChem CID144880652
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one
SMILESCCC(=O)c1cccc(C(O)c2ccc(Cn3ccccc3=O)cc2)c1.[H]/N=C(\CC)c1cc(Cl)ccc1N
InChIInChI=1S/C22H21NO3.C9H11ClN2/c1-2-20(24)18-6-5-7-19(14-18)22(26)17-11-9-16(10-12-17)15-23-13-4-3-8-21(23)25;1-2-8(11)7-5-6(10)3-4-9(7)12/h3-14,22,26H,2,15H2,1H3;3-5,11H,2,12H2,1H3/b;11-8+
InChIKeyOGCLFDVRRAYRPH-IBMQDACXSA-N
XLogP6.27
TPSA109.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one
CID 144881304
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144880761
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one
CID 144880827
N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide
CID 144881318
1-[(4-butan-2-ylphenyl)methyl]pyridin-2-one
CID 130348251
N,N-dimethyl-3-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]benzamide
CID 166328665
N-(2-iminopropyl)-3-[4-[(2-oxo-1-pyridinyl)methyl]anilino]benzamide;methanamine
CID 144881007
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881355
N-[[5-chloro-1-(oxan-2-yl)indazol-3-yl]methyl]-3-[fluoro-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
CID 118212816
1-[(3-amino-4-methoxyphenyl)methyl]pyridin-2-one
CID 43111801
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 134024561

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one (CID 144880652) is 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one is CCC(=O)c1cccc(C(O)c2ccc(Cn3ccccc3=O)cc2)c1.[H]/N=C(\CC)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is OGCLFDVRRAYRPH-IBMQDACXSA-N. The full InChI is InChI=1S/C22H21NO3.C9H11ClN2/c1-2-20(24)18-6-5-7-19(14-18)22(26)17-11-9-16(10-12-17)15-23-13-4-3-8-21(23)25;1-2-8(11)7-5-6(10)3-4-9(7)12/h3-14,22,26H,2,15H2,1H3;3-5,11H,2,12H2,1H3/b;11-8+.
What are the key properties of 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one?
4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 530.07 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 144880652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).