[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

C17H24ClN3O4 — CID 119625194

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C17H23N3O4.ClH/c1-24-16-5-4-14(20(22)23)10-15(16)17(21)19-8-6-13(7-9-19)18-11-12-2-3-12;/h4-5,10,12-13,18H,2-3,6-9,11H2,1H3;1H
InChIKeyCNWGNNQHVULRFP-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.63
Rot. Bonds6

About [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119625194) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
PubChem CID119625194
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C17H23N3O4.ClH/c1-24-16-5-4-14(20(22)23)10-15(16)17(21)19-8-6-13(7-9-19)18-11-12-2-3-12;/h4-5,10,12-13,18H,2-3,6-9,11H2,1H3;1H
InChIKeyCNWGNNQHVULRFP-UHFFFAOYSA-N
XLogP2.63
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.63
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

(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxynaphthalen-1-yl)methanone;hydrochloride
CID 119623313
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119622033

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (CID 119625194) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is CNWGNNQHVULRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4.ClH/c1-24-16-5-4-14(20(22)23)10-15(16)17(21)19-8-6-13(7-9-19)18-11-12-2-3-12;/h4-5,10,12-13,18H,2-3,6-9,11H2,1H3;1H.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).