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

C22H37N5O — CID 111948095

IUPAC1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C22H37N5O/c1-22(2,19-9-5-4-6-10-19)17-26-21(24-3)25-13-7-8-14-27-15-11-18(12-16-27)20(23)28/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeyMQWJMZLYNVHJLU-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.11
Rot. Bonds9

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

1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111948095) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111948095
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C22H37N5O/c1-22(2,19-9-5-4-6-10-19)17-26-21(24-3)25-13-7-8-14-27-15-11-18(12-16-27)20(23)28/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeyMQWJMZLYNVHJLU-UHFFFAOYSA-N
XLogP2.11
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.11
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'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-[4-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111420555
1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111694397
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111245354
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111062892
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111686720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111948095) is 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is MQWJMZLYNVHJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-22(2,19-9-5-4-6-10-19)17-26-21(24-3)25-13-7-8-14-27-15-11-18(12-16-27)20(23)28/h4-6,9-10,18H,7-8,11-17H2,1-3H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111948095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).