1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

C19H21ClN4O2 — CID 111640454

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H21ClN4O2/c1-21-18(22-12-14-4-2-7-17(10-14)24(25)26)23-13-19(8-9-19)15-5-3-6-16(20)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,22,23)
InChIKeyDSGHOZXJRHFSCB-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.64
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111640454) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111640454
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H21ClN4O2/c1-21-18(22-12-14-4-2-7-17(10-14)24(25)26)23-13-19(8-9-19)15-5-3-6-16(20)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,22,23)
InChIKeyDSGHOZXJRHFSCB-UHFFFAOYSA-N
XLogP3.64
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.64
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111639772
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111640054
2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111640000
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111640442
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111640454) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is DSGHOZXJRHFSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-21-18(22-12-14-4-2-7-17(10-14)24(25)26)23-13-19(8-9-19)15-5-3-6-16(20)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 372.86 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111640454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).