[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol

C18H28N4O5 — CID 133309693

IUPAC[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC(C)CN2CC(C)CC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O5/c1-11-5-12(2)8-20(7-11)9-13(3)19-17-16(21(24)25)6-15(10-23)14(4)18(17)22(26)27/h6,11-13,19,23H,5,7-10H2,1-4H3
InChIKeySLDPGFMELCYZSV-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.08
Rot. Bonds7

About [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol

[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133309693) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133309693
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NC(C)CN2CC(C)CC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H28N4O5/c1-11-5-12(2)8-20(7-11)9-13(3)19-17-16(21(24)25)6-15(10-23)14(4)18(17)22(26)27/h6,11-13,19,23H,5,7-10H2,1-4H3
InChIKeySLDPGFMELCYZSV-UHFFFAOYSA-N
XLogP3.08
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
CID 133393707
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-methyl-3-nitro-5-sulfamoylbenzamide
CID 100857695
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
CID 133342332
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
CID 60574124

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol (CID 133309693) is [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(NC(C)CN2CC(C)CC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is SLDPGFMELCYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-11-5-12(2)8-20(7-11)9-13(3)19-17-16(21(24)25)6-15(10-23)14(4)18(17)22(26)27/h6,11-13,19,23H,5,7-10H2,1-4H3.
What are the key properties of [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol?
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 380.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).