N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C25H41N5O2 — CID 111867140

IUPACN-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCC1CCN(CCC/N=C(\NCCNC(=O)C2CC2)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C25H41N5O2/c1-19(2)32-23-9-7-22(8-10-23)29-25(28-15-14-26-24(31)21-5-6-21)27-13-4-16-30-17-11-20(3)12-18-30/h7-10,19-21H,4-6,11-18H2,1-3H3,(H,26,31)(H2,27,28,29)
InChIKeyLARBFBUEGWROIM-UHFFFAOYSA-N
MW443.64 g/mol
LogP3.48
Rot. Bonds11

About N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111867140) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111867140
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC NameN-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCC1CCN(CCC/N=C(\NCCNC(=O)C2CC2)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C25H41N5O2/c1-19(2)32-23-9-7-22(8-10-23)29-25(28-15-14-26-24(31)21-5-6-21)27-13-4-16-30-17-11-20(3)12-18-30/h7-10,19-21H,4-6,11-18H2,1-3H3,(H,26,31)(H2,27,28,29)
InChIKeyLARBFBUEGWROIM-UHFFFAOYSA-N
XLogP3.48
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.48
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

N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111872231
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111867165
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928219
1-[2-(furan-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862304
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111867140) is N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CC1CCN(CCC/N=C(\NCCNC(=O)C2CC2)Nc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is LARBFBUEGWROIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-19(2)32-23-9-7-22(8-10-23)29-25(28-15-14-26-24(31)21-5-6-21)27-13-4-16-30-17-11-20(3)12-18-30/h7-10,19-21H,4-6,11-18H2,1-3H3,(H,26,31)(H2,27,28,29).
What are the key properties of N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 443.64 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[3-(4-methylpiperidin-1-yl)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111867140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).