N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

C22H25N3O4 — CID 3951252

IUPACN-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1
InChIInChI=1S/C22H25N3O4/c1-24(2)18-8-7-16(13-17(18)22(27)25-10-4-3-5-11-25)23-21(26)15-6-9-19-20(12-15)29-14-28-19/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,26)
InChIKeyKTVJRZNFBFJKIP-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.36
Rot. Bonds4

About N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3951252) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3951252
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1
InChIInChI=1S/C22H25N3O4/c1-24(2)18-8-7-16(13-17(18)22(27)25-10-4-3-5-11-25)23-21(26)15-6-9-19-20(12-15)29-14-28-19/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,26)
InChIKeyKTVJRZNFBFJKIP-UHFFFAOYSA-N
XLogP3.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]naphthalene-2-carboxamide
CID 3547504
3,4-dichloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5204790
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-4-phenylbenzamide
CID 3877371
3-chloro-N-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42747317
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42747272
N-[4-(dimethylamino)-3-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42747218
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42751239
2-chloro-N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 4666114
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]naphthalene-1-carboxamide
CID 4028194
1-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-methylphenyl)urea
CID 4561226
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 3951252) is N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is CN(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1.
What is the InChIKey of N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KTVJRZNFBFJKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-24(2)18-8-7-16(13-17(18)22(27)25-10-4-3-5-11-25)23-21(26)15-6-9-19-20(12-15)29-14-28-19/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3951252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).