N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

C28H26N2O3 — CID 3645617

IUPACN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1
InChIInChI=1S/C28H26N2O3/c1-19-13-15-30(16-14-19)24-11-9-23(10-12-24)29-27(31)22-7-4-6-20(17-22)25-18-21-5-2-3-8-26(21)33-28(25)32/h2-12,17-19H,13-16H2,1H3,(H,29,31)
InChIKeyDTZHYRHDXYWBOQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.95
Rot. Bonds4

About N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3645617) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3645617
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC NameN-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1
InChIInChI=1S/C28H26N2O3/c1-19-13-15-30(16-14-19)24-11-9-23(10-12-24)29-27(31)22-7-4-6-20(17-22)25-18-21-5-2-3-8-26(21)33-28(25)32/h2-12,17-19H,13-16H2,1H3,(H,29,31)
InChIKeyDTZHYRHDXYWBOQ-UHFFFAOYSA-N
XLogP5.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3909599
N-[4-(4-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 90595706

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3645617) is N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is CC1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DTZHYRHDXYWBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-19-13-15-30(16-14-19)24-11-9-23(10-12-24)29-27(31)22-7-4-6-20(17-22)25-18-21-5-2-3-8-26(21)33-28(25)32/h2-12,17-19H,13-16H2,1H3,(H,29,31).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3645617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).