[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C22H29ClN4O3 — CID 119648005

IUPAC[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-2-23-15-18-10-12-25(13-11-18)22(27)19-8-9-20(21(14-19)26(28)29)24-16-17-6-4-3-5-7-17;/h3-9,14,18,23-24H,2,10-13,15-16H2,1H3;1H
InChIKeyHAMAYHYHWQSKIN-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.09
Rot. Bonds8

About [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119648005) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119648005
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-2-23-15-18-10-12-25(13-11-18)22(27)19-8-9-20(21(14-19)26(28)29)24-16-17-6-4-3-5-7-17;/h3-9,14,18,23-24H,2,10-13,15-16H2,1H3;1H
InChIKeyHAMAYHYHWQSKIN-UHFFFAOYSA-N
XLogP4.09
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119648005) is [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is HAMAYHYHWQSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.ClH/c1-2-23-15-18-10-12-25(13-11-18)22(27)19-8-9-20(21(14-19)26(28)29)24-16-17-6-4-3-5-7-17;/h3-9,14,18,23-24H,2,10-13,15-16H2,1H3;1H.
What are the key properties of [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119648005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).