2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide

C19H21Cl2N3O4 — CID 17052537

IUPAC2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1ccc(CN2C(=O)C3CCCN3C2=O)cc1NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C19H21Cl2N3O4/c1-18(10-19(18,20)21)16(26)22-12-8-11(5-6-14(12)28-2)9-24-15(25)13-4-3-7-23(13)17(24)27/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)
InChIKeyNZCAKJVOUJBDLP-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.14
Rot. Bonds5

About 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 17052537) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
PubChem CID17052537
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1ccc(CN2C(=O)C3CCCN3C2=O)cc1NC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C19H21Cl2N3O4/c1-18(10-19(18,20)21)16(26)22-12-8-11(5-6-14(12)28-2)9-24-15(25)13-4-3-7-23(13)17(24)27/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)
InChIKeyNZCAKJVOUJBDLP-UHFFFAOYSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide (CID 17052537) is 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide is COc1ccc(CN2C(=O)C3CCCN3C2=O)cc1NC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is NZCAKJVOUJBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4/c1-18(10-19(18,20)21)16(26)22-12-8-11(5-6-14(12)28-2)9-24-15(25)13-4-3-7-23(13)17(24)27/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26).
What are the key properties of 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 426.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 17052537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).