3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide

C17H18Cl2N4O3 — CID 54111641

IUPAC3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide
SMILESNCCC(=O)N(CC/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(N)=O
InChIInChI=1S/C17H18Cl2N4O3/c18-13-3-1-11(9-14(13)19)15-4-2-12(26-15)10-22-7-8-23(17(21)25)16(24)5-6-20/h1-4,9-10H,5-8,20H2,(H2,21,25)/b22-10+
InChIKeyNHNRYIOAELZSOB-LSHDLFTRSA-N
MW397.26 g/mol
LogP2.93
Rot. Bonds7

About 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide

3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide (PubChem CID 54111641) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide
PubChem CID54111641
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Name3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide
SMILESNCCC(=O)N(CC/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(N)=O
InChIInChI=1S/C17H18Cl2N4O3/c18-13-3-1-11(9-14(13)19)15-4-2-12(26-15)10-22-7-8-23(17(21)25)16(24)5-6-20/h1-4,9-10H,5-8,20H2,(H2,21,25)/b22-10+
InChIKeyNHNRYIOAELZSOB-LSHDLFTRSA-N
XLogP2.93
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
2-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]isoindole-1,3-dione
CID 5437075
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87653700
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(furan-2-ylmethyl)thiourea
CID 87651899
3-[5-(3,4-dichlorophenyl)furan-2-yl]propanehydrazide
CID 91686863
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diphenylpropane-1,3-dione
CID 3345300
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837559
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide?
The IUPAC name of 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide (CID 54111641) is 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide.
What is the SMILES notation for 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide?
The canonical SMILES for 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide is NCCC(=O)N(CC/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(N)=O.
What is the InChIKey of 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide?
The InChIKey is NHNRYIOAELZSOB-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c18-13-3-1-11(9-14(13)19)15-4-2-12(26-15)10-22-7-8-23(17(21)25)16(24)5-6-20/h1-4,9-10H,5-8,20H2,(H2,21,25)/b22-10+.
What are the key properties of 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide?
3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide has a molecular weight of 397.26 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-carbamoyl-N-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]ethyl]propanamide is sourced from PubChem (CID 54111641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).