4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C19H31ClN4O2 — CID 111718316

IUPAC4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCOC(CCN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H31ClN4O2/c1-5-26-17(14(2)3)10-11-23-19(21-4)24-13-12-22-18(25)15-6-8-16(20)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyDQEJNWNATQVOFM-UHFFFAOYSA-N
MW382.94 g/mol
LogP2.69
Rot. Bonds10

About 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111718316) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111718316
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCOC(CCN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H31ClN4O2/c1-5-26-17(14(2)3)10-11-23-19(21-4)24-13-12-22-18(25)15-6-8-16(20)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyDQEJNWNATQVOFM-UHFFFAOYSA-N
XLogP2.69
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111716961
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111124785
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111717016
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110977357
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111718316) is 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is CCOC(CCN/C(=N\C)NCCNC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is DQEJNWNATQVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O2/c1-5-26-17(14(2)3)10-11-23-19(21-4)24-13-12-22-18(25)15-6-8-16(20)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,22,25)(H2,21,23,24).
What are the key properties of 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 382.94 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111718316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).