N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide

C13H18N4O — CID 18956213

IUPACN-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(C(=O)N=C(N)N)cc1N1CCCC1
InChIInChI=1S/C13H18N4O/c1-9-4-5-10(12(18)16-13(14)15)8-11(9)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H4,14,15,16,18)
InChIKeyLBMJWZKBAZFBEV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.01
Rot. Bonds2

About N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide

N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide (PubChem CID 18956213) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
PubChem CID18956213
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(C(=O)N=C(N)N)cc1N1CCCC1
InChIInChI=1S/C13H18N4O/c1-9-4-5-10(12(18)16-13(14)15)8-11(9)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H4,14,15,16,18)
InChIKeyLBMJWZKBAZFBEV-UHFFFAOYSA-N
XLogP1.01
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-methyl-3-pyrrolidin-1-ylbenzamide
CID 68604380
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
2-methyl-1-(4-methyl-3-pyrrolidin-1-ylphenyl)propan-1-one
CID 82115885
1-(4-methyl-3-pyrrolidin-1-ylphenyl)propan-1-one
CID 82113955
N-(diaminomethylidene)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-piperidin-1-ylbenzamide
CID 57292206
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
4-amino-3-pyrrolidin-1-ylbenzamide
CID 63355693
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
CID 168602247
(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
CID 39403757
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide (CID 18956213) is N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide is Cc1ccc(C(=O)N=C(N)N)cc1N1CCCC1.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide?
The InChIKey is LBMJWZKBAZFBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-4-5-10(12(18)16-13(14)15)8-11(9)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H4,14,15,16,18).
What are the key properties of N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide?
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 18956213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).