1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide

C22H37N5O — CID 111635532

IUPAC1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C22H37N5O/c1-3-18-9-5-6-10-20(18)17-26-22(24-4-2)25-13-7-8-14-27-15-11-19(12-16-27)21(23)28/h5-6,9-10,19H,3-4,7-8,11-17H2,1-2H3,(H2,23,28)(H2,24,25,26)
InChIKeyDFKNFXFIRHXNRT-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.28
Rot. Bonds10

About 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111635532) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111635532
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C22H37N5O/c1-3-18-9-5-6-10-20(18)17-26-22(24-4-2)25-13-7-8-14-27-15-11-19(12-16-27)21(23)28/h5-6,9-10,19H,3-4,7-8,11-17H2,1-2H3,(H2,23,28)(H2,24,25,26)
InChIKeyDFKNFXFIRHXNRT-UHFFFAOYSA-N
XLogP2.28
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.28
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-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111694397
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111635505
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111635532) is 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\Cc1ccccc1CC)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is DFKNFXFIRHXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-3-18-9-5-6-10-20(18)17-26-22(24-4-2)25-13-7-8-14-27-15-11-19(12-16-27)21(23)28/h5-6,9-10,19H,3-4,7-8,11-17H2,1-2H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111635532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).