N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C21H35N5O — CID 111260471

IUPACN-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC2CCCN2CC)cc1
InChIInChI=1S/C21H35N5O/c1-5-16(3)25-20(27)18-11-9-17(10-12-18)14-23-21(22-4)24-15-19-8-7-13-26(19)6-2/h9-12,16,19H,5-8,13-15H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyFRVYLKSUCBPAKE-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.36
Rot. Bonds8

About N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111260471) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111260471
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC2CCCN2CC)cc1
InChIInChI=1S/C21H35N5O/c1-5-16(3)25-20(27)18-11-9-17(10-12-18)14-23-21(22-4)24-15-19-8-7-13-26(19)6-2/h9-12,16,19H,5-8,13-15H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyFRVYLKSUCBPAKE-UHFFFAOYSA-N
XLogP2.36
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
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

1-[4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111262987
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111261645
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111262544
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
CID 111225317
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111260471) is N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC2CCCN2CC)cc1.
What is the InChIKey of N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is FRVYLKSUCBPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-5-16(3)25-20(27)18-11-9-17(10-12-18)14-23-21(22-4)24-15-19-8-7-13-26(19)6-2/h9-12,16,19H,5-8,13-15H2,1-4H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 373.55 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111260471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).