N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine

C19H31N3O4S — CID 18353162

IUPACN-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCN(C(C)Cc1cccc([N+](=O)[O-])c1)C(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S/c1-4-12-21(19(27(3,25)26)17-8-10-20-11-9-17)15(2)13-16-6-5-7-18(14-16)22(23)24/h5-7,14-15,17,19-20H,4,8-13H2,1-3H3
InChIKeyZAWAQCUMQNNEJI-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.61
Rot. Bonds9

About N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine

N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine (PubChem CID 18353162) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound NameN-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine
PubChem CID18353162
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC NameN-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine
SMILESCCCN(C(C)Cc1cccc([N+](=O)[O-])c1)C(C1CCNCC1)S(C)(=O)=O
InChIInChI=1S/C19H31N3O4S/c1-4-12-21(19(27(3,25)26)17-8-10-20-11-9-17)15(2)13-16-6-5-7-18(14-16)22(23)24/h5-7,14-15,17,19-20H,4,8-13H2,1-3H3
InChIKeyZAWAQCUMQNNEJI-UHFFFAOYSA-N
XLogP2.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-[4-[2-[[methylsulfonyl(piperidin-4-yl)methyl]-propylamino]propyl]phenyl]furan-2-carboxamide;hydrochloride
CID 69141538
3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 118527398
N-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
CID 69144090
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
CID 174378766
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
CID 18353205

Frequently Asked Questions

What is the IUPAC name of N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine?
The IUPAC name of N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine (CID 18353162) is N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine?
The canonical SMILES for N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine is CCCN(C(C)Cc1cccc([N+](=O)[O-])c1)C(C1CCNCC1)S(C)(=O)=O.
What is the InChIKey of N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine?
The InChIKey is ZAWAQCUMQNNEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-4-12-21(19(27(3,25)26)17-8-10-20-11-9-17)15(2)13-16-6-5-7-18(14-16)22(23)24/h5-7,14-15,17,19-20H,4,8-13H2,1-3H3.
What are the key properties of N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine?
N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine has a molecular weight of 397.54 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 18353162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).