N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine

C14H14ClN5 — CID 42633540

IUPACN-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
SMILESClc1ccc(-n2cccc2/C=N/NC2=NCCN2)cc1
InChIInChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-9-1-2-13(20)10-18-19-14-16-7-8-17-14/h1-6,9-10H,7-8H2,(H2,16,17,19)/b18-10+
InChIKeyCCXCBFJEGLCPNE-VCHYOVAHSA-N
MW287.75 g/mol
LogP2.01
Rot. Bonds3

About N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine

N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 42633540) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID42633540
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC NameN-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
SMILESClc1ccc(-n2cccc2/C=N/NC2=NCCN2)cc1
InChIInChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-9-1-2-13(20)10-18-19-14-16-7-8-17-14/h1-6,9-10H,7-8H2,(H2,16,17,19)/b18-10+
InChIKeyCCXCBFJEGLCPNE-VCHYOVAHSA-N
XLogP2.01
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine (CID 42633540) is N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine is Clc1ccc(-n2cccc2/C=N/NC2=NCCN2)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is CCXCBFJEGLCPNE-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-9-1-2-13(20)10-18-19-14-16-7-8-17-14/h1-6,9-10H,7-8H2,(H2,16,17,19)/b18-10+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine?
N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 287.75 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 42633540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).