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

C35H31N3O4 — CID 17050042

IUPACN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)CC2)cc1
InChIInChI=1S/C35H31N3O4/c1-2-24-10-12-25(13-11-24)34(40)38-20-18-37(19-21-38)30-16-14-29(15-17-30)36-33(39)28-8-5-7-26(22-28)31-23-27-6-3-4-9-32(27)42-35(31)41/h3-17,22-23H,2,18-21H2,1H3,(H,36,39)
InChIKeyUTIKOGXABHUYHM-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.24
Rot. Bonds6

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

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 17050042) has the molecular formula C35H31N3O4 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID17050042
Molecular FormulaC35H31N3O4
Molecular Weight557.65 g/mol
Exact Mass557.23
IUPAC NameN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)CC2)cc1
InChIInChI=1S/C35H31N3O4/c1-2-24-10-12-25(13-11-24)34(40)38-20-18-37(19-21-38)30-16-14-29(15-17-30)36-33(39)28-8-5-7-26(22-28)31-23-27-6-3-4-9-32(27)42-35(31)41/h3-17,22-23H,2,18-21H2,1H3,(H,36,39)
InChIKeyUTIKOGXABHUYHM-UHFFFAOYSA-N
XLogP6.24
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
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
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17091687
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 17050042) is N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide is CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is UTIKOGXABHUYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O4/c1-2-24-10-12-25(13-11-24)34(40)38-20-18-37(19-21-38)30-16-14-29(15-17-30)36-33(39)28-8-5-7-26(22-28)31-23-27-6-3-4-9-32(27)42-35(31)41/h3-17,22-23H,2,18-21H2,1H3,(H,36,39).
What are the key properties of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 557.65 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 17050042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).