4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide

C27H36N4O3 — CID 135719350

IUPAC4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
SMILESCC(C)(C)CC(C)(C)NCC(O)COc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H36N4O3/c1-26(2,3)18-27(4,5)29-16-21(32)17-34-22-12-10-19(11-13-22)25(33)31-30-15-20-14-28-24-9-7-6-8-23(20)24/h6-15,21,28-29,32H,16-18H2,1-5H3,(H,31,33)/b30-15+
InChIKeyHRMDJMKTVWVPQG-FJEPWZHXSA-N
MW464.61 g/mol
LogP4.48
Rot. Bonds10

About 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide

4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide (PubChem CID 135719350) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
PubChem CID135719350
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
SMILESCC(C)(C)CC(C)(C)NCC(O)COc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H36N4O3/c1-26(2,3)18-27(4,5)29-16-21(32)17-34-22-12-10-19(11-13-22)25(33)31-30-15-20-14-28-24-9-7-6-8-23(20)24/h6-15,21,28-29,32H,16-18H2,1-5H3,(H,31,33)/b30-15+
InChIKeyHRMDJMKTVWVPQG-FJEPWZHXSA-N
XLogP4.48
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1H-indol-3-ylmethylideneamino]-4-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethoxy]benzamide
CID 135704652
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
4-(2-anilino-2-oxoethoxy)-N-(1H-indol-3-ylmethylideneamino)benzamide
CID 3694322
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
4-amino-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136851986
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 136806694
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135805050
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
N-(1H-indol-3-ylmethylideneamino)-2-propan-2-yloxybenzamide
CID 5001701

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The IUPAC name of 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide (CID 135719350) is 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide is CC(C)(C)CC(C)(C)NCC(O)COc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
The InChIKey is HRMDJMKTVWVPQG-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-26(2,3)18-27(4,5)29-16-21(32)17-34-22-12-10-19(11-13-22)25(33)31-30-15-20-14-28-24-9-7-6-8-23(20)24/h6-15,21,28-29,32H,16-18H2,1-5H3,(H,31,33)/b30-15+.
What are the key properties of 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide?
4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide has a molecular weight of 464.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide is sourced from PubChem (CID 135719350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).