1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea

C14H19BrN2O3 — CID 111106655

IUPAC1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1(O)CCOCC1
InChIInChI=1S/C14H19BrN2O3/c15-12-3-1-11(2-4-12)9-16-13(18)17-10-14(19)5-7-20-8-6-14/h1-4,19H,5-10H2,(H2,16,17,18)
InChIKeySQKFDKNJPIDRLK-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.79
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea

1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea (PubChem CID 111106655) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
PubChem CID111106655
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1(O)CCOCC1
InChIInChI=1S/C14H19BrN2O3/c15-12-3-1-11(2-4-12)9-16-13(18)17-10-14(19)5-7-20-8-6-14/h1-4,19H,5-10H2,(H2,16,17,18)
InChIKeySQKFDKNJPIDRLK-UHFFFAOYSA-N
XLogP1.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 113337956
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936095
N'-[(4-hydroxyoxan-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 90534226
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79039270
5-bromo-N-[2-[(4-hydroxyoxan-4-yl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 79515242
2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103257030
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 97012059
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea (CID 111106655) is 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea is O=C(NCc1ccc(Br)cc1)NCC1(O)CCOCC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The InChIKey is SQKFDKNJPIDRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-3-1-11(2-4-12)9-16-13(18)17-10-14(19)5-7-20-8-6-14/h1-4,19H,5-10H2,(H2,16,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea?
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea has a molecular weight of 343.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea is sourced from PubChem (CID 111106655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).