N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride

C16H16ClNO2 — CID 18548239

IUPACN-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride
SMILESCC(C)N(C(=O)Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16ClNO2/c1-12(2)18(16(17)19)13-7-6-10-15(11-13)20-14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyHUWVHOUXBMJKFV-UHFFFAOYSA-N
MW289.76 g/mol
LogP5.05
Rot. Bonds4

About N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride

N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride (PubChem CID 18548239) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride.

Molecular Properties

Compound NameN-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride
PubChem CID18548239
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC NameN-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride
SMILESCC(C)N(C(=O)Cl)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16ClNO2/c1-12(2)18(16(17)19)13-7-6-10-15(11-13)20-14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyHUWVHOUXBMJKFV-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.76
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(methylcarbamoyl)phenoxy]phenyl]-propan-2-ylcarbamic acid
CID 175210839
1-(3-methoxyphenyl)-1-propan-2-ylurea
CID 3032131
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389
2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023
[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid
CID 70584966
[3-[ethyl(phenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57100117
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
2-(3-phenoxyphenoxy)propanehydrazide
CID 63576934
2-[(4-chlorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738387
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443

Frequently Asked Questions

What is the IUPAC name of N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride?
The IUPAC name of N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride (CID 18548239) is N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride.
What is the SMILES notation for N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride?
The canonical SMILES for N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride is CC(C)N(C(=O)Cl)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride?
The InChIKey is HUWVHOUXBMJKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-12(2)18(16(17)19)13-7-6-10-15(11-13)20-14-8-4-3-5-9-14/h3-12H,1-2H3.
What are the key properties of N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride?
N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride has a molecular weight of 289.76 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride is sourced from PubChem (CID 18548239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).