N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide

C40H39N5O4 — CID 22010902

IUPACN-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3OCc3ccc(C(=O)N4CCN(C)CC4)cn3)cc2)cc1
InChIInChI=1S/C40H39N5O4/c1-28-12-14-29(15-13-28)34-8-4-5-9-35(34)38(46)42-32-19-16-30(17-20-32)39(47)44(3)36-10-6-7-11-37(36)49-27-33-21-18-31(26-41-33)40(48)45-24-22-43(2)23-25-45/h4-21,26H,22-25,27H2,1-3H3,(H,42,46)
InChIKeyLEQNHQLKHCNIEX-UHFFFAOYSA-N
MW653.78 g/mol
LogP6.55
Rot. Bonds9

About N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide

N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 22010902) has the molecular formula C40H39N5O4 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
PubChem CID22010902
Molecular FormulaC40H39N5O4
Molecular Weight653.78 g/mol
Exact Mass653.30
IUPAC NameN-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3OCc3ccc(C(=O)N4CCN(C)CC4)cn3)cc2)cc1
InChIInChI=1S/C40H39N5O4/c1-28-12-14-29(15-13-28)34-8-4-5-9-35(34)38(46)42-32-19-16-30(17-20-32)39(47)44(3)36-10-6-7-11-37(36)49-27-33-21-18-31(26-41-33)40(48)45-24-22-43(2)23-25-45/h4-21,26H,22-25,27H2,1-3H3,(H,42,46)
InChIKeyLEQNHQLKHCNIEX-UHFFFAOYSA-N
XLogP6.55
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22011000
6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid
CID 22010831
4-methyl-N-[3-[2-[methyl-[4-[(2-propan-2-ylbenzoyl)amino]benzoyl]amino]phenoxy]propyl]piperazine-1-carboxamide
CID 22010823
2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-N-[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]benzamide
CID 18791525
N-[4-[(2-hydroxy-5-methylphenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010705
2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid
CID 18791474
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 159012596
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid
CID 22010752

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide (CID 22010902) is N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3OCc3ccc(C(=O)N4CCN(C)CC4)cn3)cc2)cc1.
What is the InChIKey of N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is LEQNHQLKHCNIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O4/c1-28-12-14-29(15-13-28)34-8-4-5-9-35(34)38(46)42-32-19-16-30(17-20-32)39(47)44(3)36-10-6-7-11-37(36)49-27-33-21-18-31(26-41-33)40(48)45-24-22-43(2)23-25-45/h4-21,26H,22-25,27H2,1-3H3,(H,42,46).
What are the key properties of N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?
N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 653.78 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 22010902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).