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

C22H37N5O2 — CID 111686720

IUPAC1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C22H37N5O2/c1-17-8-4-5-9-20(17)29-18(2)16-26-22(24-3)25-12-6-7-13-27-14-10-19(11-15-27)21(23)28/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeyWFVYEQIGZXTBAJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP1.90
Rot. Bonds10

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

1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111686720) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111686720
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C22H37N5O2/c1-17-8-4-5-9-20(17)29-18(2)16-26-22(24-3)25-12-6-7-13-27-14-10-19(11-15-27)21(23)28/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H2,23,28)(H2,24,25,26)
InChIKeyWFVYEQIGZXTBAJ-UHFFFAOYSA-N
XLogP1.90
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686690
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
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;hydroiodide
CID 111005066
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111948095
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111245354
N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
CID 111686358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111686720) is 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is WFVYEQIGZXTBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-17-8-4-5-9-20(17)29-18(2)16-26-22(24-3)25-12-6-7-13-27-14-10-19(11-15-27)21(23)28/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111686720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).