2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide

C16H18Cl2N4O2 — CID 20818805

IUPAC2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
SMILESCC1(C(=O)NCCCNc2n[nH]c(=O)c3ccccc23)CC1(Cl)Cl
InChIInChI=1S/C16H18Cl2N4O2/c1-15(9-16(15,17)18)14(24)20-8-4-7-19-12-10-5-2-3-6-11(10)13(23)22-21-12/h2-3,5-6H,4,7-9H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyZSAYCHDQQFOTOH-UHFFFAOYSA-N
MW369.25 g/mol
LogP2.43
Rot. Bonds6

About 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide (PubChem CID 20818805) has the molecular formula C16H18Cl2N4O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
PubChem CID20818805
Molecular FormulaC16H18Cl2N4O2
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Name2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
SMILESCC1(C(=O)NCCCNc2n[nH]c(=O)c3ccccc23)CC1(Cl)Cl
InChIInChI=1S/C16H18Cl2N4O2/c1-15(9-16(15,17)18)14(24)20-8-4-7-19-12-10-5-2-3-6-11(10)13(23)22-21-12/h2-3,5-6H,4,7-9H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyZSAYCHDQQFOTOH-UHFFFAOYSA-N
XLogP2.43
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
CID 20818984
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide (CID 20818805) is 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide is CC1(C(=O)NCCCNc2n[nH]c(=O)c3ccccc23)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide?
The InChIKey is ZSAYCHDQQFOTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2/c1-15(9-16(15,17)18)14(24)20-8-4-7-19-12-10-5-2-3-6-11(10)13(23)22-21-12/h2-3,5-6H,4,7-9H2,1H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide has a molecular weight of 369.25 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 20818805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).