N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C19H30N6O3 — CID 111569513

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H30N6O3/c1-20-18(23-14-19(10-4-5-11-19)17(26)24(2)3)22-13-12-21-15-6-8-16(9-7-15)25(27)28/h6-9,21H,4-5,10-14H2,1-3H3,(H2,20,22,23)
InChIKeyUYFMBAWGYLTIHU-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.82
Rot. Bonds8

About N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111569513) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111569513
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H30N6O3/c1-20-18(23-14-19(10-4-5-11-19)17(26)24(2)3)22-13-12-21-15-6-8-16(9-7-15)25(27)28/h6-9,21H,4-5,10-14H2,1-3H3,(H2,20,22,23)
InChIKeyUYFMBAWGYLTIHU-UHFFFAOYSA-N
XLogP1.82
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
1-[[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572184
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
1-[[[N-(2,2-dimethylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140423
1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569576
1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570330
N,N-dimethyl-1-[[[N'-methyl-N-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570826
1-[[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571562

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111569513) is N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is UYFMBAWGYLTIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-20-18(23-14-19(10-4-5-11-19)17(26)24(2)3)22-13-12-21-15-6-8-16(9-7-15)25(27)28/h6-9,21H,4-5,10-14H2,1-3H3,(H2,20,22,23).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-nitroanilino)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111569513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).