CID 89069700

C19H22BBrN2O2 — CID 89069700

IUPAC—
SMILES[B]N(C)Cc1cccc(NC(=O)OC[C@H](C)c2ccc(Br)cc2C)c1
InChIInChI=1S/C19H22BBrN2O2/c1-13-9-16(21)7-8-18(13)14(2)12-25-19(24)22-17-6-4-5-15(10-17)11-23(3)20/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyWXKHXVVUYYZLOM-AWEZNQCLSA-N
MW401.11 g/mol
LogP4.63
Rot. Bonds6

About CID 89069700

CID 89069700 (PubChem CID 89069700) has the molecular formula C19H22BBrN2O2 and a molecular weight of 401.11 g/mol.

Molecular Properties

Compound NameCID 89069700
PubChem CID89069700
Molecular FormulaC19H22BBrN2O2
Molecular Weight401.11 g/mol
Exact Mass400.10
IUPAC Name—
SMILES[B]N(C)Cc1cccc(NC(=O)OC[C@H](C)c2ccc(Br)cc2C)c1
InChIInChI=1S/C19H22BBrN2O2/c1-13-9-16(21)7-8-18(13)14(2)12-25-19(24)22-17-6-4-5-15(10-17)11-23(3)20/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyWXKHXVVUYYZLOM-AWEZNQCLSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.11
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
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2-(dimethylamino)ethyl N-(3-methylphenyl)carbamate
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2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
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2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
propyl N-(3-bromophenyl)carbamate
CID 19165876
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl (3S)-3-amino-3-[3-[2-(4-bromo-2-methylphenyl)ethoxycarbonylamino]phenyl]propanoate
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2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364

Frequently Asked Questions

What is the IUPAC name of CID 89069700?
The IUPAC name of CID 89069700 (CID 89069700) is not available.
What is the SMILES notation for CID 89069700?
The canonical SMILES for CID 89069700 is [B]N(C)Cc1cccc(NC(=O)OC[C@H](C)c2ccc(Br)cc2C)c1.
What is the InChIKey of CID 89069700?
The InChIKey is WXKHXVVUYYZLOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22BBrN2O2/c1-13-9-16(21)7-8-18(13)14(2)12-25-19(24)22-17-6-4-5-15(10-17)11-23(3)20/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of CID 89069700?
CID 89069700 has a molecular weight of 401.11 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89069700 is sourced from PubChem (CID 89069700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).