4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide

C24H23BrN2O3 — CID 40790967

IUPAC4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc([C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O3/c1-30-21-13-9-18(10-14-21)23(17-5-3-2-4-6-17)27-22(28)15-16-26-24(29)19-7-11-20(25)12-8-19/h2-14,23H,15-16H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyVHSYTDFQNLEGBY-QHCPKHFHSA-N
MW467.36 g/mol
LogP4.48
Rot. Bonds8

About 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide (PubChem CID 40790967) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
PubChem CID40790967
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc([C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O3/c1-30-21-13-9-18(10-14-21)23(17-5-3-2-4-6-17)27-22(28)15-16-26-24(29)19-7-11-20(25)12-8-19/h2-14,23H,15-16H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKeyVHSYTDFQNLEGBY-QHCPKHFHSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)carbamoylamino]-N-[(4-methoxyphenyl)-phenylmethyl]propanamide
CID 55773754
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888
3-bromo-N-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 40789490
N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24649004
N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 24649003
4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
CID 8937317
[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937316
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
4-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]-4-oxobutanamide
CID 55527015
4-bromo-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 24636628
4-bromo-N-[3-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 24983116
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide (CID 40790967) is 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide is COc1ccc([C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is VHSYTDFQNLEGBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-30-21-13-9-18(10-14-21)23(17-5-3-2-4-6-17)27-22(28)15-16-26-24(29)19-7-11-20(25)12-8-19/h2-14,23H,15-16H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1.
What are the key properties of 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 467.36 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 40790967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).