N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide

C16H23BrN4O — CID 111094253

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
SMILESCc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CC1CCC1
InChIInChI=1S/C16H23BrN4O/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18)20-10-12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyBJCLYOBCVFXGAS-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.79
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide (PubChem CID 111094253) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
PubChem CID111094253
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
SMILESCc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CC1CCC1
InChIInChI=1S/C16H23BrN4O/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18)20-10-12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyBJCLYOBCVFXGAS-UHFFFAOYSA-N
XLogP2.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119764222
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111094233
(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629529
1-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 119312323
3-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119762950
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide (CID 111094253) is N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide is Cc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CC1CCC1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide?
The InChIKey is BJCLYOBCVFXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c1-11-5-6-13(17)9-14(11)21-15(22)7-8-19-16(18)20-10-12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,21,22)(H3,18,19,20).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide has a molecular weight of 367.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111094253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).