[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C17H23N3O4 — CID 133338332

IUPAC[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCCC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O4/c1-2-17(5-6-17)12-18-14-4-3-13(11-15(14)20(22)23)16(21)19-7-9-24-10-8-19/h3-4,11,18H,2,5-10,12H2,1H3
InChIKeySQKSWSQPIMFHHP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.67
Rot. Bonds6

About [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133338332) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133338332
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCCC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O4/c1-2-17(5-6-17)12-18-14-4-3-13(11-15(14)20(22)23)16(21)19-7-9-24-10-8-19/h3-4,11,18H,2,5-10,12H2,1H3
InChIKeySQKSWSQPIMFHHP-UHFFFAOYSA-N
XLogP2.67
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.67
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

1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[4-(ethylamino)-3-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358178
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133338332) is [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is CCC1(CNc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is SQKSWSQPIMFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-17(5-6-17)12-18-14-4-3-13(11-15(14)20(22)23)16(21)19-7-9-24-10-8-19/h3-4,11,18H,2,5-10,12H2,1H3.
What are the key properties of [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 333.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133338332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).