[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

C20H30N4O3 — CID 119437423

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCCC3C(C)N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O3/c1-14-8-11-22(12-9-14)18-7-6-16(13-19(18)24(26)27)20(25)23-10-4-3-5-17(23)15(2)21/h6-7,13-15,17H,3-5,8-12,21H2,1-2H3
InChIKeyGPOXGJPGPIQYPW-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.17
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (PubChem CID 119437423) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
PubChem CID119437423
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCCC3C(C)N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O3/c1-14-8-11-22(12-9-14)18-7-6-16(13-19(18)24(26)27)20(25)23-10-4-3-5-17(23)15(2)21/h6-7,13-15,17H,3-5,8-12,21H2,1-2H3
InChIKeyGPOXGJPGPIQYPW-UHFFFAOYSA-N
XLogP3.17
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (CID 119437423) is [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is CC1CCN(c2ccc(C(=O)N3CCCCC3C(C)N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is GPOXGJPGPIQYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14-8-11-22(12-9-14)18-7-6-16(13-19(18)24(26)27)20(25)23-10-4-3-5-17(23)15(2)21/h6-7,13-15,17H,3-5,8-12,21H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 374.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 119437423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).