N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

C23H38N6O2 — CID 111262239

IUPACN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C23H38N6O2/c1-3-29-10-5-8-21(29)18-26-23(24-2)25-17-19-6-4-7-20(16-19)27-22(30)9-11-28-12-14-31-15-13-28/h4,6-7,16,21H,3,5,8-15,17-18H2,1-2H3,(H,27,30)(H2,24,25,26)
InChIKeyLOHYOUNOOWJTHR-UHFFFAOYSA-N
MW430.60 g/mol
LogP1.50
Rot. Bonds9

About N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 111262239) has the molecular formula C23H38N6O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID111262239
Molecular FormulaC23H38N6O2
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC NameN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)CCN2CCOCC2)c1
InChIInChI=1S/C23H38N6O2/c1-3-29-10-5-8-21(29)18-26-23(24-2)25-17-19-6-4-7-20(16-19)27-22(30)9-11-28-12-14-31-15-13-28/h4,6-7,16,21H,3,5,8-15,17-18H2,1-2H3,(H,27,30)(H2,24,25,26)
InChIKeyLOHYOUNOOWJTHR-UHFFFAOYSA-N
XLogP1.50
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111261555
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111261137
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111957414
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 109430290
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111349634
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111724144
N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111260929

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (CID 111262239) is N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is CCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)CCN2CCOCC2)c1.
What is the InChIKey of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is LOHYOUNOOWJTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2/c1-3-29-10-5-8-21(29)18-26-23(24-2)25-17-19-6-4-7-20(16-19)27-22(30)9-11-28-12-14-31-15-13-28/h4,6-7,16,21H,3,5,8-15,17-18H2,1-2H3,(H,27,30)(H2,24,25,26).
What are the key properties of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 430.60 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 111262239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).