1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea

C18H22F2N4O3 — CID 144659566

IUPAC1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
SMILESCCc1cc(O)ccc1OCc1c(C(F)F)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C18H22F2N4O3/c1-3-11-9-12(25)7-8-16(11)27-10-14-13(17(19)20)5-4-6-15(14)24(22)18(26)23(2)21/h4-9,17,25H,3,10,21-22H2,1-2H3
InChIKeyPBVQZZSCDAZNGN-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.08
Rot. Bonds6

About 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea

1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea (PubChem CID 144659566) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
PubChem CID144659566
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
SMILESCCc1cc(O)ccc1OCc1c(C(F)F)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C18H22F2N4O3/c1-3-11-9-12(25)7-8-16(11)27-10-14-13(17(19)20)5-4-6-15(14)24(22)18(26)23(2)21/h4-9,17,25H,3,10,21-22H2,1-2H3
InChIKeyPBVQZZSCDAZNGN-UHFFFAOYSA-N
XLogP3.08
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
4-[[2-[amino(methyl)amino]-6-(difluoromethyl)phenyl]methoxy]-3-cyclopropylphenol
CID 129110010
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylpropanamide
CID 129049186
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
N-amino-N-methylformamide;3-ethyl-4-[[2-methoxy-6-(methylamino)phenyl]methoxy]phenol
CID 144659615

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea (CID 144659566) is 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea is CCc1cc(O)ccc1OCc1c(C(F)F)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The InChIKey is PBVQZZSCDAZNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-3-11-9-12(25)7-8-16(11)27-10-14-13(17(19)20)5-4-6-15(14)24(22)18(26)23(2)21/h4-9,17,25H,3,10,21-22H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea has a molecular weight of 380.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 144659566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).