N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide

C23H23N3O7 — CID 165341790

IUPACN-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H](O)COc1cccc2ccccc12)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O7/c1-15(2)24(23(28)17-10-18(25(29)30)12-19(11-17)26(31)32)13-20(27)14-33-22-9-5-7-16-6-3-4-8-21(16)22/h3-12,15,20,27H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyDSTOMKICXKBNIR-FQEVSTJZSA-N
MW453.45 g/mol
LogP3.95
Rot. Bonds9

About N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide

N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide (PubChem CID 165341790) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide
PubChem CID165341790
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC NameN-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H](O)COc1cccc2ccccc12)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O7/c1-15(2)24(23(28)17-10-18(25(29)30)12-19(11-17)26(31)32)13-20(27)14-33-22-9-5-7-16-6-3-4-8-21(16)22/h3-12,15,20,27H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyDSTOMKICXKBNIR-FQEVSTJZSA-N
XLogP3.95
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}

Analyze N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 122018992
1-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-(2-phenylethyl)-1-propan-2-ylurea
CID 52521276
4-(dihydroxyamino)oxy-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylbutanamide
CID 89013616
9H-fluoren-9-ylmethyl N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylcarbamate
CID 18680042
(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
CID 785940
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
CID 110929469
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658
N'-(2-naphthalen-1-yloxyacetyl)-3,5-dinitrobenzohydrazide
CID 3267740
(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 54556253
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 162641225
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595
[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-propan-2-ylazanium;methanol;oxalate
CID 139201155

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide (CID 165341790) is N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide is CC(C)N(C[C@H](O)COc1cccc2ccccc12)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide?
The InChIKey is DSTOMKICXKBNIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-15(2)24(23(28)17-10-18(25(29)30)12-19(11-17)26(31)32)13-20(27)14-33-22-9-5-7-16-6-3-4-8-21(16)22/h3-12,15,20,27H,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide?
N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide has a molecular weight of 453.45 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 165341790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).