N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide

C32H42N6O3 — CID 42661965

IUPACN-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C32H42N6O3/c1-5-36(6-2)17-16-33-31(39)27-23-26(35-32(40)34-25-11-9-10-24(3)22-25)14-15-28(27)37-18-20-38(21-19-37)29-12-7-8-13-30(29)41-4/h7-15,22-23H,5-6,16-21H2,1-4H3,(H,33,39)(H2,34,35,40)
InChIKeyOFPRBFOIGPNRJI-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.05
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide

N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide (PubChem CID 42661965) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide
PubChem CID42661965
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C32H42N6O3/c1-5-36(6-2)17-16-33-31(39)27-23-26(35-32(40)34-25-11-9-10-24(3)22-25)14-15-28(27)37-18-20-38(21-19-37)29-12-7-8-13-30(29)41-4/h7-15,22-23H,5-6,16-21H2,1-4H3,(H,33,39)(H2,34,35,40)
InChIKeyOFPRBFOIGPNRJI-UHFFFAOYSA-N
XLogP5.05
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
CID 42660053
N-[2-(diethylamino)ethyl]-5-[(2-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42755681
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4993891
5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3953573
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide
CID 42660869
5-[(3-bromophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42660036
N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 4566951
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 3250365
5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661861
2,6-dimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 42755807
5-[(3-bromobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbenzamide
CID 42755898
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42660039

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide (CID 42661965) is N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide?
The InChIKey is OFPRBFOIGPNRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-5-36(6-2)17-16-33-31(39)27-23-26(35-32(40)34-25-11-9-10-24(3)22-25)14-15-28(27)37-18-20-38(21-19-37)29-12-7-8-13-30(29)41-4/h7-15,22-23H,5-6,16-21H2,1-4H3,(H,33,39)(H2,34,35,40).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide?
N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide has a molecular weight of 558.73 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 42661965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).