1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea

C17H15N5O — CID 102089983

IUPAC1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea
SMILESC#Cc1cc(N=[N+]=[N-])cc(NC(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C17H15N5O/c1-3-13-9-15(11-16(10-13)21-22-18)20-17(23)19-12(2)14-7-5-4-6-8-14/h1,4-12H,2H3,(H2,19,20,23)/t12-/m1/s1
InChIKeySBUOJKPIMGOUNU-GFCCVEGCSA-N
MW305.34 g/mol
LogP4.49
Rot. Bonds4

About 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea

1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea (PubChem CID 102089983) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea
PubChem CID102089983
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea
SMILESC#Cc1cc(N=[N+]=[N-])cc(NC(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C17H15N5O/c1-3-13-9-15(11-16(10-13)21-22-18)20-17(23)19-12(2)14-7-5-4-6-8-14/h1,4-12H,2H3,(H2,19,20,23)/t12-/m1/s1
InChIKeySBUOJKPIMGOUNU-GFCCVEGCSA-N
XLogP4.49
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
2-azido-N-(1-phenylethyl)benzamide
CID 169326494
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
CID 169326167
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597

Frequently Asked Questions

What is the IUPAC name of 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea (CID 102089983) is 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea is C#Cc1cc(N=[N+]=[N-])cc(NC(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea?
The InChIKey is SBUOJKPIMGOUNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15N5O/c1-3-13-9-15(11-16(10-13)21-22-18)20-17(23)19-12(2)14-7-5-4-6-8-14/h1,4-12H,2H3,(H2,19,20,23)/t12-/m1/s1.
What are the key properties of 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea?
1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea has a molecular weight of 305.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 102089983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).