1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea

C33H36N4O7 — CID 137365213

IUPAC1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea
SMILESCOc1cc(NC(=O)NOc2ccc(Oc3cccc(OC)c3)cc2CNc2ccc(N3CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C33H36N4O7/c1-39-27-5-4-6-28(20-27)43-29-11-12-32(44-36-33(38)35-25-18-30(40-2)21-31(19-25)41-3)23(17-29)22-34-24-7-9-26(10-8-24)37-13-15-42-16-14-37/h4-12,17-21,34H,13-16,22H2,1-3H3,(H2,35,36,38)
InChIKeyKSWRVVHEJXYHKB-UHFFFAOYSA-N
MW600.67 g/mol
LogP6.07
Rot. Bonds12

About 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea

1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea (PubChem CID 137365213) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea
PubChem CID137365213
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea
SMILESCOc1cc(NC(=O)NOc2ccc(Oc3cccc(OC)c3)cc2CNc2ccc(N3CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C33H36N4O7/c1-39-27-5-4-6-28(20-27)43-29-11-12-32(44-36-33(38)35-25-18-30(40-2)21-31(19-25)41-3)23(17-29)22-34-24-7-9-26(10-8-24)37-13-15-42-16-14-37/h4-12,17-21,34H,13-16,22H2,1-3H3,(H2,35,36,38)
InChIKeyKSWRVVHEJXYHKB-UHFFFAOYSA-N
XLogP6.07
TPSA111.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 6492077
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
N-[(2-methoxyphenyl)methyl]-4-morpholin-4-ylaniline;hydrochloride
CID 163329675
2-[(3-methoxyphenyl)methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2404248
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
[2-amino-5-(3-morpholin-4-ylphenoxy)phenyl]methylcarbamic acid
CID 68662271
4-(3-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)-4-oxobutanamide
CID 110613002
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723845
1-(3-methoxyphenyl)-3-(2-morpholin-4-ylphenyl)urea
CID 108869153
2-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 78807074
1-(3-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 94516313

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea (CID 137365213) is 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea is COc1cc(NC(=O)NOc2ccc(Oc3cccc(OC)c3)cc2CNc2ccc(N3CCOCC3)cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea?
The InChIKey is KSWRVVHEJXYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-39-27-5-4-6-28(20-27)43-29-11-12-32(44-36-33(38)35-25-18-30(40-2)21-31(19-25)41-3)23(17-29)22-34-24-7-9-26(10-8-24)37-13-15-42-16-14-37/h4-12,17-21,34H,13-16,22H2,1-3H3,(H2,35,36,38).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea?
1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea has a molecular weight of 600.67 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[4-(3-methoxyphenoxy)-2-[(4-morpholin-4-ylanilino)methyl]phenoxy]urea is sourced from PubChem (CID 137365213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).