N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C21H36IN5O — CID 111941936

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(23-14-12-20(27)25(5-2)6-3)24-16-18-13-15-26(17-18)19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyKSYSEIIAWWCHBC-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.94
Rot. Bonds9

About N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111941936) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111941936
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(23-14-12-20(27)25(5-2)6-3)24-16-18-13-15-26(17-18)19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyKSYSEIIAWWCHBC-UHFFFAOYSA-N
XLogP2.94
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
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CID 111665311
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111971577
N,N-diethyl-3-[[N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111942127
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364964
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111348170
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110999298
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
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1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111941936) is N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is KSYSEIIAWWCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-22-21(23-14-12-20(27)25(5-2)6-3)24-16-18-13-15-26(17-18)19-10-8-7-9-11-19;/h7-11,18H,4-6,12-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111941936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).