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

C18H27ClN4O3 — CID 119645510

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-2-19-12-13-7-9-21(10-8-13)18(23)14-3-6-16(20-15-4-5-15)17(11-14)22(24)25;/h3,6,11,13,15,19-20H,2,4-5,7-10,12H2,1H3;1H
InChIKeyMQWODAHTYNBPFS-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.05
Rot. Bonds7

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

[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119645510) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119645510
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-2-19-12-13-7-9-21(10-8-13)18(23)14-3-6-16(20-15-4-5-15)17(11-14)22(24)25;/h3,6,11,13,15,19-20H,2,4-5,7-10,12H2,1H3;1H
InChIKeyMQWODAHTYNBPFS-UHFFFAOYSA-N
XLogP3.05
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.05
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-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119645510) is [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is MQWODAHTYNBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.ClH/c1-2-19-12-13-7-9-21(10-8-13)18(23)14-3-6-16(20-15-4-5-15)17(11-14)22(24)25;/h3,6,11,13,15,19-20H,2,4-5,7-10,12H2,1H3;1H.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119645510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).