1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea

C17H21FN4O3 — CID 156854477

IUPAC1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea
SMILESCOc1cc(NCCN)cc(NC(=O)Nc2cc(F)ccc2CO)c1
InChIInChI=1S/C17H21FN4O3/c1-25-15-8-13(20-5-4-19)7-14(9-15)21-17(24)22-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,20,23H,4-5,10,19H2,1H3,(H2,21,22,24)
InChIKeyVARRCCGUVCGEDS-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.34
Rot. Bonds7

About 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea

1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea (PubChem CID 156854477) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea
PubChem CID156854477
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea
SMILESCOc1cc(NCCN)cc(NC(=O)Nc2cc(F)ccc2CO)c1
InChIInChI=1S/C17H21FN4O3/c1-25-15-8-13(20-5-4-19)7-14(9-15)21-17(24)22-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,20,23H,4-5,10,19H2,1H3,(H2,21,22,24)
InChIKeyVARRCCGUVCGEDS-UHFFFAOYSA-N
XLogP2.34
TPSA108.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-methoxyphenyl]urea
CID 156854692
1-[3-(2-aminoethylamino)-5-fluorophenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
CID 156854682
1-(5-fluoro-2-methylphenyl)-3-(4-methoxyphenyl)urea
CID 970666
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
CID 156854563
N-(2-aminoethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-4-methoxybenzamide
CID 156854286
1-(2-amino-5-fluorophenyl)-3-(3-methoxyphenyl)urea
CID 63256964
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-(3-fluoro-5-methoxyphenyl)urea
CID 156854733
1-(2-amino-4-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869562
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 61497811
1-[2-(aminomethyl)-5-fluorophenyl]-3-ethylurea
CID 82508247
1-(2,5-difluorophenyl)-3-(2-methoxypyrimidin-5-yl)urea
CID 122301482
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 46859657

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea (CID 156854477) is 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea is COc1cc(NCCN)cc(NC(=O)Nc2cc(F)ccc2CO)c1.
What is the InChIKey of 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea?
The InChIKey is VARRCCGUVCGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-25-15-8-13(20-5-4-19)7-14(9-15)21-17(24)22-16-6-12(18)3-2-11(16)10-23/h2-3,6-9,20,23H,4-5,10,19H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea?
1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea has a molecular weight of 348.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethylamino)-5-methoxyphenyl]-3-[5-fluoro-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 156854477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).