2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H33N5O — CID 111842636

IUPAC2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H33N5O/c1-5-25-11-7-10-18(25)14-22-20(23-15-19(26)24(3)4)21-13-17-9-6-8-16(2)12-17/h6,8-9,12,18H,5,7,10-11,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyLZKIGWSDUGDBAC-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.60
Rot. Bonds7

About 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111842636) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111842636
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H33N5O/c1-5-25-11-7-10-18(25)14-22-20(23-15-19(26)24(3)4)21-13-17-9-6-8-16(2)12-17/h6,8-9,12,18H,5,7,10-11,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyLZKIGWSDUGDBAC-UHFFFAOYSA-N
XLogP1.60
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.60
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'}

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Related Compounds

2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841486
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842624
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035050
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 125144966
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842973
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
N-[3-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111260929

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111842636) is 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N/Cc1cccc(C)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is LZKIGWSDUGDBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-5-25-11-7-10-18(25)14-22-20(23-15-19(26)24(3)4)21-13-17-9-6-8-16(2)12-17/h6,8-9,12,18H,5,7,10-11,13-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 359.52 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).