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

C25H35N5O2 — CID 111322846

IUPACN-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)20-11-5-4-6-12-20)29-19-22(30-17-9-10-18-30)21-13-7-8-14-23(21)32-2/h4-8,11-14,22H,3,9-10,15-19H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyPGWSUHAKIGZBKB-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.82
Rot. Bonds10

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

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111322846) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111322846
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)20-11-5-4-6-12-20)29-19-22(30-17-9-10-18-30)21-13-7-8-14-23(21)32-2/h4-8,11-14,22H,3,9-10,15-19H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyPGWSUHAKIGZBKB-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-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111322763
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111322832
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322994
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515859
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194557
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111323152
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111011573

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111322846) is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PGWSUHAKIGZBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-26-25(28-16-15-27-24(31)20-11-5-4-6-12-20)29-19-22(30-17-9-10-18-30)21-13-7-8-14-23(21)32-2/h4-8,11-14,22H,3,9-10,15-19H2,1-2H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-[2-(2-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-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111322846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).