N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C23H39N5O — CID 111411375

IUPACN-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C23H39N5O/c1-5-24-22(26-14-13-25-21(29)23(2,3)4)27-17-19-9-11-20(12-10-19)18-28-15-7-6-8-16-28/h9-12H,5-8,13-18H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyKTEUTXJFVXCLRP-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.89
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111411375) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111411375
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C23H39N5O/c1-5-24-22(26-14-13-25-21(29)23(2,3)4)27-17-19-9-11-20(12-10-19)18-28-15-7-6-8-16-28/h9-12H,5-8,13-18H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyKTEUTXJFVXCLRP-UHFFFAOYSA-N
XLogP2.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.89
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

N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201
3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111411189
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411073
tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885425
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111501651
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111769051
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111411375) is N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is KTEUTXJFVXCLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-24-22(26-14-13-25-21(29)23(2,3)4)27-17-19-9-11-20(12-10-19)18-28-15-7-6-8-16-28/h9-12H,5-8,13-18H2,1-4H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 401.60 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).