N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide

C23H39N5O2 — CID 111292145

IUPACN,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C23H39N5O2/c1-5-24-23(25-15-14-22(29)27(6-2)7-3)26-18-21(28-16-8-9-17-28)19-10-12-20(30-4)13-11-19/h10-13,21H,5-9,14-18H2,1-4H3,(H2,24,25,26)
InChIKeyKLBMSSGEIROBIM-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.65
Rot. Bonds11

About N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide (PubChem CID 111292145) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
PubChem CID111292145
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C23H39N5O2/c1-5-24-23(25-15-14-22(29)27(6-2)7-3)26-18-21(28-16-8-9-17-28)19-10-12-20(30-4)13-11-19/h10-13,21H,5-9,14-18H2,1-4H3,(H2,24,25,26)
InChIKeyKLBMSSGEIROBIM-UHFFFAOYSA-N
XLogP2.65
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111011559
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide (CID 111292145) is N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide?
The InChIKey is KLBMSSGEIROBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-5-24-23(25-15-14-22(29)27(6-2)7-3)26-18-21(28-16-8-9-17-28)19-10-12-20(30-4)13-11-19/h10-13,21H,5-9,14-18H2,1-4H3,(H2,24,25,26).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide has a molecular weight of 417.60 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111292145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).