N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide

C15H18ClN5O — CID 137119309

IUPACN,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide
SMILESN/N=C(/NN)C1=C(C(=O)c2ccc(C3CCNC3)c(Cl)c2)C1
InChIInChI=1S/C15H18ClN5O/c16-13-5-8(1-2-10(13)9-3-4-19-7-9)14(22)11-6-12(11)15(20-17)21-18/h1-2,5,9,19H,3-4,6-7,17-18H2,(H,20,21)
InChIKeyTVMUSPPPMANLSJ-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.04
Rot. Bonds4

About N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide

N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide (PubChem CID 137119309) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide
PubChem CID137119309
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC NameN,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide
SMILESN/N=C(/NN)C1=C(C(=O)c2ccc(C3CCNC3)c(Cl)c2)C1
InChIInChI=1S/C15H18ClN5O/c16-13-5-8(1-2-10(13)9-3-4-19-7-9)14(22)11-6-12(11)15(20-17)21-18/h1-2,5,9,19H,3-4,6-7,17-18H2,(H,20,21)
InChIKeyTVMUSPPPMANLSJ-UHFFFAOYSA-N
XLogP1.04
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
3-chloro-4-pyrrolidin-3-ylbenzonitrile
CID 84779303
3-chloro-4-piperidin-3-ylphenol
CID 82612870
3-(4-chloro-2-fluorophenyl)pyrrolidine;hydrochloride
CID 169498278
2-chloro-6-pyrrolidin-3-ylaniline
CID 117103718
3-chloro-4-iodo-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 103209637
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
CID 117322520
5-hydroxy-2-pyrrolidin-3-ylbenzonitrile
CID 130001602
(3R)-3-(4-bromo-2-chlorophenyl)piperidine
CID 130852856
3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
CID 117418775

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide?
The IUPAC name of N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide (CID 137119309) is N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide?
The canonical SMILES for N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide is N/N=C(/NN)C1=C(C(=O)c2ccc(C3CCNC3)c(Cl)c2)C1.
What is the InChIKey of N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide?
The InChIKey is TVMUSPPPMANLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-13-5-8(1-2-10(13)9-3-4-19-7-9)14(22)11-6-12(11)15(20-17)21-18/h1-2,5,9,19H,3-4,6-7,17-18H2,(H,20,21).
What are the key properties of N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide?
N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide has a molecular weight of 319.80 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide is sourced from PubChem (CID 137119309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).