N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

C21H37N5O — CID 111000099

IUPACN-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C21H37N5O/c1-6-26(7-2)15-9-11-18(4)25-21(22-5)24-14-13-23-20(27)19-12-8-10-17(3)16-19/h8,10,12,16,18H,6-7,9,11,13-15H2,1-5H3,(H,23,27)(H2,22,24,25)
InChIKeyJXTBRVNPMUNYKX-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.40
Rot. Bonds11

About N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111000099) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111000099
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC NameN-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C21H37N5O/c1-6-26(7-2)15-9-11-18(4)25-21(22-5)24-14-13-23-20(27)19-12-8-10-17(3)16-19/h8,10,12,16,18H,6-7,9,11,13-15H2,1-5H3,(H,23,27)(H2,22,24,25)
InChIKeyJXTBRVNPMUNYKX-UHFFFAOYSA-N
XLogP2.40
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.40
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

3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111771442
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 110998723
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110998835

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111000099) is N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN(CC)CCCC(C)N/C(=N\C)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is JXTBRVNPMUNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-6-26(7-2)15-9-11-18(4)25-21(22-5)24-14-13-23-20(27)19-12-8-10-17(3)16-19/h8,10,12,16,18H,6-7,9,11,13-15H2,1-5H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 375.56 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111000099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).