N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide

C21H27ClN2O3 — CID 14853073

IUPACN-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
SMILESCC(C)(C)NCC(O)COc1ccc(C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-21(2,3)24-13-17(25)14-27-19-10-9-16(11-18(19)22)20(26)23-12-15-7-5-4-6-8-15/h4-11,17,24-25H,12-14H2,1-3H3,(H,23,26)
InChIKeyPMAHLWUJEAXPFC-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.40
Rot. Bonds8

About N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide

N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide (PubChem CID 14853073) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
PubChem CID14853073
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC NameN-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
SMILESCC(C)(C)NCC(O)COc1ccc(C(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-21(2,3)24-13-17(25)14-27-19-10-9-16(11-18(19)22)20(26)23-12-15-7-5-4-6-8-15/h4-11,17,24-25H,12-14H2,1-3H3,(H,23,26)
InChIKeyPMAHLWUJEAXPFC-UHFFFAOYSA-N
XLogP3.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate
CID 90732023
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
3-chloro-4-ethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 100564569
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
CID 13473046
3-chloro-4-ethoxy-N-(2-methyl-1-phenylpropan-2-yl)benzamide
CID 100554586

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide?
The IUPAC name of N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide (CID 14853073) is N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide.
What is the SMILES notation for N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide?
The canonical SMILES for N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide is CC(C)(C)NCC(O)COc1ccc(C(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide?
The InChIKey is PMAHLWUJEAXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-21(2,3)24-13-17(25)14-27-19-10-9-16(11-18(19)22)20(26)23-12-15-7-5-4-6-8-15/h4-11,17,24-25H,12-14H2,1-3H3,(H,23,26).
What are the key properties of N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide?
N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide has a molecular weight of 390.91 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide is sourced from PubChem (CID 14853073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).