1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

C23H32N4O3 — CID 42706419

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N4O3/c1-25(2)20-10-8-19(9-11-20)18-27(13-12-26-14-16-30-17-15-26)23(28)24-21-6-4-5-7-22(21)29-3/h4-11H,12-18H2,1-3H3,(H,24,28)
InChIKeyQLSNYFUGVFHEBS-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.13
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 42706419) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID42706419
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N4O3/c1-25(2)20-10-8-19(9-11-20)18-27(13-12-26-14-16-30-17-15-26)23(28)24-21-6-4-5-7-22(21)29-3/h4-11H,12-18H2,1-3H3,(H,24,28)
InChIKeyQLSNYFUGVFHEBS-UHFFFAOYSA-N
XLogP3.13
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706414
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
CID 42701726
3-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706411
1-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42695927
N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3457806
1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701635
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
N-(2-aminophenyl)-5-[[(2-methoxyphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carboxamide
CID 59225224
N-[[4-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 42706400
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 42706419) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is QLSNYFUGVFHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-25(2)20-10-8-19(9-11-20)18-27(13-12-26-14-16-30-17-15-26)23(28)24-21-6-4-5-7-22(21)29-3/h4-11H,12-18H2,1-3H3,(H,24,28).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 412.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 42706419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).