N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine

C19H20Cl2N4O — CID 44533978

IUPACN'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
SMILESClc1cc(Cl)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCO2
InChIInChI=1S/C19H20Cl2N4O/c20-12-10-13-15(6-9-26-18(13)14(21)11-12)22-7-3-8-23-19-24-16-4-1-2-5-17(16)25-19/h1-2,4-5,10-11,15,22H,3,6-9H2,(H2,23,24,25)
InChIKeySJUQWCNEVSZOJF-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.79
Rot. Bonds6

About N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine

N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine (PubChem CID 44533978) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
PubChem CID44533978
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC NameN'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
SMILESClc1cc(Cl)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCO2
InChIInChI=1S/C19H20Cl2N4O/c20-12-10-13-15(6-9-26-18(13)14(21)11-12)22-7-3-8-23-19-24-16-4-1-2-5-17(16)25-19/h1-2,4-5,10-11,15,22H,3,6-9H2,(H2,23,24,25)
InChIKeySJUQWCNEVSZOJF-UHFFFAOYSA-N
XLogP4.79
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine (CID 44533978) is N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine is Clc1cc(Cl)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCO2.
What is the InChIKey of N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine?
The InChIKey is SJUQWCNEVSZOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c20-12-10-13-15(6-9-26-18(13)14(21)11-12)22-7-3-8-23-19-24-16-4-1-2-5-17(16)25-19/h1-2,4-5,10-11,15,22H,3,6-9H2,(H2,23,24,25).
What are the key properties of N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine?
N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine has a molecular weight of 391.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine is sourced from PubChem (CID 44533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).