1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea

C30H37N3O4 — CID 130409660

IUPAC1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(O)O)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C30H37N3O4/c1-20(2)19-33(24-14-16-37-17-15-24)28-13-10-22(25-6-4-5-7-26(25)29(34)35)18-27(28)32-30(36)31-23-11-8-21(3)9-12-23/h4-13,18,20,24,29,34-35H,14-17,19H2,1-3H3,(H2,31,32,36)
InChIKeyVEPMZZFKQJXIKM-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.93
Rot. Bonds8

About 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea

1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea (PubChem CID 130409660) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
PubChem CID130409660
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(O)O)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C30H37N3O4/c1-20(2)19-33(24-14-16-37-17-15-24)28-13-10-22(25-6-4-5-7-26(25)29(34)35)18-27(28)32-30(36)31-23-11-8-21(3)9-12-23/h4-13,18,20,24,29,34-35H,14-17,19H2,1-3H3,(H2,31,32,36)
InChIKeyVEPMZZFKQJXIKM-UHFFFAOYSA-N
XLogP5.93
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 130320618
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
CID 144800454
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
CID 122586951
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 145165959

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea (CID 130409660) is 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(O)O)ccc2N(CC(C)C)C2CCOCC2)cc1.
What is the InChIKey of 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is VEPMZZFKQJXIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(2)19-33(24-14-16-37-17-15-24)28-13-10-22(25-6-4-5-7-26(25)29(34)35)18-27(28)32-30(36)31-23-11-8-21(3)9-12-23/h4-13,18,20,24,29,34-35H,14-17,19H2,1-3H3,(H2,31,32,36).
What are the key properties of 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea?
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 503.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 130409660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).