4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide

C27H30N4O3 — CID 10718709

IUPAC4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H30N4O3/c1-18-16-21(26(28)32)8-10-23(18)19-4-6-20(7-5-19)27(33)29-22-9-11-25(34-3)24(17-22)31-14-12-30(2)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyVFXRXIHKXXMGNA-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide

4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 10718709) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID10718709
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H30N4O3/c1-18-16-21(26(28)32)8-10-23(18)19-4-6-20(7-5-19)27(33)29-22-9-11-25(34-3)24(17-22)31-14-12-30(2)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyVFXRXIHKXXMGNA-UHFFFAOYSA-N
XLogP3.77
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
GR-103691
CID 4302960
N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide
CID 115111
(S)-3,4-Dihydro-1-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N-methyl-1H-2-benzopyran-6-carboxamide
CID 9909448
(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
CID 78442
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(naphthalen-2-yl)propanamide
CID 23648328
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(4-phenylphenyl)propanamide
CID 23648330

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide (CID 10718709) is 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is VFXRXIHKXXMGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-16-21(26(28)32)8-10-23(18)19-4-6-20(7-5-19)27(33)29-22-9-11-25(34-3)24(17-22)31-14-12-30(2)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H2,28,32)(H,29,33).
What are the key properties of 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 10718709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).