N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide

C25H35N5O2 — CID 111291933

IUPACN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)21-9-5-4-6-10-21)29-19-23(30-17-7-8-18-30)20-11-13-22(32-2)14-12-20/h4-6,9-14,23H,3,7-8,15-19H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyHXZWWCDJTUCQNR-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.82
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111291933) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111291933
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)21-9-5-4-6-10-21)29-19-23(30-17-7-8-18-30)20-11-13-22(32-2)14-12-20/h4-6,9-14,23H,3,7-8,15-19H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyHXZWWCDJTUCQNR-UHFFFAOYSA-N
XLogP2.82
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.82
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-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
CID 111309046
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111322846
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111011573
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
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-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111291933) is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is HXZWWCDJTUCQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)21-9-5-4-6-10-21)29-19-23(30-17-7-8-18-30)20-11-13-22(32-2)14-12-20/h4-6,9-14,23H,3,7-8,15-19H2,1-2H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 437.59 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111291933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).