N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide

C21H35N5O — CID 111325160

IUPACN-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C21H35N5O/c1-2-22-21(24-13-10-18-26-16-8-3-4-9-17-26)25-15-14-23-20(27)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyUQDJOCNYQDSUQG-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.24
Rot. Bonds9

About N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide

N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111325160) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111325160
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C21H35N5O/c1-2-22-21(24-13-10-18-26-16-8-3-4-9-17-26)25-15-14-23-20(27)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyUQDJOCNYQDSUQG-UHFFFAOYSA-N
XLogP2.24
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.24
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

2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
N-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111416279
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
2-chloro-N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111387233
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (CID 111325160) is N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCCN1CCCCCC1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is UQDJOCNYQDSUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-2-22-21(24-13-10-18-26-16-8-3-4-9-17-26)25-15-14-23-20(27)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 373.55 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111325160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).