N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine

C22H29ClN6 — CID 46913318

IUPACN-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine
SMILESNCCCN1CCN(CCCNc2nnc(Cl)c3cc4ccccc4cc23)CC1
InChIInChI=1S/C22H29ClN6/c23-21-19-15-17-5-1-2-6-18(17)16-20(19)22(27-26-21)25-8-4-10-29-13-11-28(12-14-29)9-3-7-24/h1-2,5-6,15-16H,3-4,7-14,24H2,(H,25,27)
InChIKeyUJKFLRZPOFZDKR-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.20
Rot. Bonds8

About N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine

N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine (PubChem CID 46913318) has the molecular formula C22H29ClN6 and a molecular weight of 412.97 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine
PubChem CID46913318
Molecular FormulaC22H29ClN6
Molecular Weight412.97 g/mol
Exact Mass412.21
IUPAC NameN-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine
SMILESNCCCN1CCN(CCCNc2nnc(Cl)c3cc4ccccc4cc23)CC1
InChIInChI=1S/C22H29ClN6/c23-21-19-15-17-5-1-2-6-18(17)16-20(19)22(27-26-21)25-8-4-10-29-13-11-28(12-14-29)9-3-7-24/h1-2,5-6,15-16H,3-4,7-14,24H2,(H,25,27)
InChIKeyUJKFLRZPOFZDKR-UHFFFAOYSA-N
XLogP3.20
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine
CID 19811426
N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine
CID 10053429
4-chloro-N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 62141191
N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine
CID 82569858
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
4-[(4-chlorophthalazin-1-yl)amino]butanamide
CID 62141912
2-(4-chlorophenyl)-N-[3-(4-propylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 20963288
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
CID 62142339
3,6-dichloro-N-(3-morpholin-4-ylpropyl)-1,2,4-triazin-5-amine
CID 81035323
1-N,4-N-diethylbenzo[g]phthalazine-1,4-diamine
CID 19699654

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine?
The IUPAC name of N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine (CID 46913318) is N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine.
What is the SMILES notation for N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine?
The canonical SMILES for N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine is NCCCN1CCN(CCCNc2nnc(Cl)c3cc4ccccc4cc23)CC1.
What is the InChIKey of N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine?
The InChIKey is UJKFLRZPOFZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6/c23-21-19-15-17-5-1-2-6-18(17)16-20(19)22(27-26-21)25-8-4-10-29-13-11-28(12-14-29)9-3-7-24/h1-2,5-6,15-16H,3-4,7-14,24H2,(H,25,27).
What are the key properties of N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine?
N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine has a molecular weight of 412.97 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-4-chlorobenzo[g]phthalazin-1-amine is sourced from PubChem (CID 46913318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).