N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide

C15H13ClN4O2 — CID 137117444

IUPACN,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide
SMILESN/N=C(/NN)C1=C(C(=O)c2ccc(-c3ccco3)c(Cl)c2)C1
InChIInChI=1S/C15H13ClN4O2/c16-12-6-8(3-4-9(12)13-2-1-5-22-13)14(21)10-7-11(10)15(19-17)20-18/h1-6H,7,17-18H2,(H,19,20)
InChIKeyNTKYKQCDBHCPQV-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.22
Rot. Bonds4

About N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide

N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide (PubChem CID 137117444) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide
PubChem CID137117444
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC NameN,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide
SMILESN/N=C(/NN)C1=C(C(=O)c2ccc(-c3ccco3)c(Cl)c2)C1
InChIInChI=1S/C15H13ClN4O2/c16-12-6-8(3-4-9(12)13-2-1-5-22-13)14(21)10-7-11(10)15(19-17)20-18/h1-6H,7,17-18H2,(H,19,20)
InChIKeyNTKYKQCDBHCPQV-UHFFFAOYSA-N
XLogP2.22
TPSA106.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

N-[[3-chloro-4-(furan-2-yl)phenyl]methyl]acetamide
CID 168528492
4-chloro-3-(furan-2-yl)-N-propan-2-ylbenzamide
CID 168525765
N,N'-diaminofuran-2-carboximidamide;ethane
CID 145191958
(4-chlorophenyl)-[2-(furan-2-yl)phenyl]methanone
CID 168524484
[5-bromo-2-(furan-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 168527954
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
CID 72710540
3-bromo-2-chloro-6-(furan-2-yl)benzoic acid
CID 168525828
(4-amino-3,5-dichlorophenyl)-(furan-2-yl)methanone
CID 116609945
3-(benzenesulfonamido)-4-(furan-2-yl)benzoic acid
CID 167245137
hexadecyl 4-chloro-3-(furan-2-yl)benzoate
CID 168528689
methyl 2-chloro-6-(furan-2-yl)benzoate
CID 168524975
4-chloro-2-(furan-2-yl)-5-methylbenzenesulfonic acid
CID 168528704

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide?
The IUPAC name of N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide (CID 137117444) is N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide?
The canonical SMILES for N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide is N/N=C(/NN)C1=C(C(=O)c2ccc(-c3ccco3)c(Cl)c2)C1.
What is the InChIKey of N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide?
The InChIKey is NTKYKQCDBHCPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c16-12-6-8(3-4-9(12)13-2-1-5-22-13)14(21)10-7-11(10)15(19-17)20-18/h1-6H,7,17-18H2,(H,19,20).
What are the key properties of N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide?
N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide has a molecular weight of 316.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[3-chloro-4-(furan-2-yl)benzoyl]cyclopropene-1-carboximidamide is sourced from PubChem (CID 137117444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).