4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide

C29H38N6O2 — CID 143028741

IUPAC4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NCN(C)c3ccc(Oc4ccnc(C(=O)NC)c4)cc3C)cc2)CC1
InChIInChI=1S/C29H38N6O2/c1-5-34-14-16-35(17-15-34)20-23-6-8-24(9-7-23)32-21-33(4)28-11-10-25(18-22(28)2)37-26-12-13-31-27(19-26)29(36)30-3/h6-13,18-19,32H,5,14-17,20-21H2,1-4H3,(H,30,36)
InChIKeyCGMSAPZXYXSGHR-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.19
Rot. Bonds10

About 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 143028741) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
PubChem CID143028741
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NCN(C)c3ccc(Oc4ccnc(C(=O)NC)c4)cc3C)cc2)CC1
InChIInChI=1S/C29H38N6O2/c1-5-34-14-16-35(17-15-34)20-23-6-8-24(9-7-23)32-21-33(4)28-11-10-25(18-22(28)2)37-26-12-13-31-27(19-26)29(36)30-3/h6-13,18-19,32H,5,14-17,20-21H2,1-4H3,(H,30,36)
InChIKeyCGMSAPZXYXSGHR-UHFFFAOYSA-N
XLogP4.19
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 22041042
N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040418
4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-[[(4-bromo-2-ethylphenyl)-methylcarbamoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 144552419
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044540
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-(2,3-dimethylpent-1-en-3-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 123648832
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
N-ethyl-N-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 163197251
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide (CID 143028741) is 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide is CCN1CCN(Cc2ccc(NCN(C)c3ccc(Oc4ccnc(C(=O)NC)c4)cc3C)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CGMSAPZXYXSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-5-34-14-16-35(17-15-34)20-23-6-8-24(9-7-23)32-21-33(4)28-11-10-25(18-22(28)2)37-26-12-13-31-27(19-26)29(36)30-3/h6-13,18-19,32H,5,14-17,20-21H2,1-4H3,(H,30,36).
What are the key properties of 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).