1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea

C23H32N6O4 — CID 55794851

IUPAC1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)ccc1OC(C)C
InChIInChI=1S/C23H32N6O4/c1-16(2)33-19-6-5-18(14-20(19)32-4)22(30)26-27-23(31)25-15-17-7-8-24-21(13-17)29-11-9-28(3)10-12-29/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,30)(H2,25,27,31)
InChIKeyOQOWTKKGBUGSQT-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.77
Rot. Bonds7

About 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea

1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea (PubChem CID 55794851) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
PubChem CID55794851
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)ccc1OC(C)C
InChIInChI=1S/C23H32N6O4/c1-16(2)33-19-6-5-18(14-20(19)32-4)22(30)26-27-23(31)25-15-17-7-8-24-21(13-17)29-11-9-28(3)10-12-29/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,30)(H2,25,27,31)
InChIKeyOQOWTKKGBUGSQT-UHFFFAOYSA-N
XLogP1.77
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
CID 55794671
4-(difluoromethoxy)-3-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 52554684
2-(4-acetyl-2-methoxyphenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55742869
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
1-[(2R)-1-methoxypropan-2-yl]-1-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
CID 94178037
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]urea
CID 154805885
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049069
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
2-(3,4-dichlorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55911620
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea (CID 55794851) is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea is COc1cc(C(=O)NNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)ccc1OC(C)C.
What is the InChIKey of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The InChIKey is OQOWTKKGBUGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-16(2)33-19-6-5-18(14-20(19)32-4)22(30)26-27-23(31)25-15-17-7-8-24-21(13-17)29-11-9-28(3)10-12-29/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,30)(H2,25,27,31).
What are the key properties of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea has a molecular weight of 456.55 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 55794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).