[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C21H32N4O4 — CID 133309723

IUPAC[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1CC(C)CN(CC(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H32N4O4/c1-15-10-16(2)13-23(12-15)14-17(3)22-19-5-4-18(11-20(19)25(27)28)21(26)24-6-8-29-9-7-24/h4-5,11,15-17,22H,6-10,12-14H2,1-3H3
InChIKeyCCSZRZLGKDVECM-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.85
Rot. Bonds6

About [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133309723) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133309723
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC1CC(C)CN(CC(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H32N4O4/c1-15-10-16(2)13-23(12-15)14-17(3)22-19-5-4-18(11-20(19)25(27)28)21(26)24-6-8-29-9-7-24/h4-5,11,15-17,22H,6-10,12-14H2,1-3H3
InChIKeyCCSZRZLGKDVECM-UHFFFAOYSA-N
XLogP2.85
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
CID 133365689
morpholin-4-yl-[3-nitro-4-[(1-prop-2-enylpiperidin-4-yl)amino]phenyl]methanone
CID 133320008
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133309723) is [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is CC1CC(C)CN(CC(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is CCSZRZLGKDVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-15-10-16(2)13-23(12-15)14-17(3)22-19-5-4-18(11-20(19)25(27)28)21(26)24-6-8-29-9-7-24/h4-5,11,15-17,22H,6-10,12-14H2,1-3H3.
What are the key properties of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 404.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133309723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).