1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C22H29N3O3 — CID 41430702

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C22H29N3O3/c1-24(2)18-12-10-17(11-13-18)15-25(16-19-7-6-14-28-19)22(26)23-20-8-4-5-9-21(20)27-3/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyNCXRVPBZSSJJOK-IBGZPJMESA-N
MW383.49 g/mol
LogP3.97
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 41430702) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID41430702
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C22H29N3O3/c1-24(2)18-12-10-17(11-13-18)15-25(16-19-7-6-14-28-19)22(26)23-20-8-4-5-9-21(20)27-3/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyNCXRVPBZSSJJOK-IBGZPJMESA-N
XLogP3.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 773145
1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 28815482
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55437830
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42706419
3-(2-methoxy-3-pyridinyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
CID 47849575
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462808
1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 93115844
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3908063

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 41430702) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is NCXRVPBZSSJJOK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)18-12-10-17(11-13-18)15-25(16-19-7-6-14-28-19)22(26)23-20-8-4-5-9-21(20)27-3/h4-5,8-13,19H,6-7,14-16H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 383.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 41430702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).