methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate

C13H17BrN2O4 — CID 4955902

IUPACmethyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate
SMILESCCCCOc1ccc(C(=O)NNC(=O)OC)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-3-4-7-20-11-6-5-9(8-10(11)14)12(17)15-16-13(18)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHHFGPDIKHHJMSO-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.63
Rot. Bonds5

About methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate

methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate (PubChem CID 4955902) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate
PubChem CID4955902
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Namemethyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate
SMILESCCCCOc1ccc(C(=O)NNC(=O)OC)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-3-4-7-20-11-6-5-9(8-10(11)14)12(17)15-16-13(18)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHHFGPDIKHHJMSO-UHFFFAOYSA-N
XLogP2.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-butoxy-N'-(2-chlorobenzoyl)benzohydrazide
CID 4955884
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
3-bromo-N'-(2-ethoxyacetyl)-4-hexoxybenzohydrazide
CID 17140929
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N'-[4-(2-methylpropoxy)benzoyl]-4-propoxybenzohydrazide
CID 17342923
4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 4955915
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate?
The IUPAC name of methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate (CID 4955902) is methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate.
What is the SMILES notation for methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate?
The canonical SMILES for methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate is CCCCOc1ccc(C(=O)NNC(=O)OC)cc1Br.
What is the InChIKey of methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate?
The InChIKey is HHFGPDIKHHJMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-4-7-20-11-6-5-9(8-10(11)14)12(17)15-16-13(18)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate?
methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate has a molecular weight of 345.19 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate is sourced from PubChem (CID 4955902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).