N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide

C23H31N5O — CID 111873991

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H31N5O/c1-17-15-20-7-5-6-8-21(20)28(17)14-13-25-23(24-2)26-16-18-9-11-19(12-10-18)22(29)27(3)4/h5-12,17H,13-16H2,1-4H3,(H2,24,25,26)
InChIKeyFVRDOBCOFJHSJP-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.50
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111873991) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111873991
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H31N5O/c1-17-15-20-7-5-6-8-21(20)28(17)14-13-25-23(24-2)26-16-18-9-11-19(12-10-18)22(29)27(3)4/h5-12,17H,13-16H2,1-4H3,(H2,24,25,26)
InChIKeyFVRDOBCOFJHSJP-UHFFFAOYSA-N
XLogP2.50
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.50
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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111202882
4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874697
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345353
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707777
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707776
4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873654
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]urea
CID 78885927
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide (CID 111873991) is N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is FVRDOBCOFJHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-15-20-7-5-6-8-21(20)28(17)14-13-25-23(24-2)26-16-18-9-11-19(12-10-18)22(29)27(3)4/h5-12,17H,13-16H2,1-4H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 393.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111873991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).