4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide

C14H21ClN4O — CID 111124785

IUPAC4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C14H21ClN4O/c1-10(2)19-14(16-3)18-9-8-17-13(20)11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyRCOMGWHCCCARIH-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.64
Rot. Bonds5

About 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide

4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 111124785) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID111124785
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C14H21ClN4O/c1-10(2)19-14(16-3)18-9-8-17-13(20)11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyRCOMGWHCCCARIH-UHFFFAOYSA-N
XLogP1.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111718316
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
4-chloro-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111360315
4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
N-(4-chlorophenyl)-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide;hydroiodide
CID 111124604
4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111930871
4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 112767742
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109430727
4-methoxy-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111203944

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide (CID 111124785) is 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is RCOMGWHCCCARIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10(2)19-14(16-3)18-9-8-17-13(20)11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide?
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 296.80 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 111124785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).