(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide

C19H28BrN3O3 — CID 9001543

IUPAC(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
SMILESCOc1ccc([C@H](C)N[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C19H28BrN3O3/c1-12(14-9-10-17(26-3)16(20)11-14)21-13(2)18(24)23-19(25)22-15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3,(H2,22,23,24,25)/t12-,13+/m0/s1
InChIKeyKDHZRXOHIJZIMF-QWHCGFSZSA-N
MW426.36 g/mol
LogP3.66
Rot. Bonds6

About (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide

(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 9001543) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
PubChem CID9001543
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Name(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
SMILESCOc1ccc([C@H](C)N[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C19H28BrN3O3/c1-12(14-9-10-17(26-3)16(20)11-14)21-13(2)18(24)23-19(25)22-15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3,(H2,22,23,24,25)/t12-,13+/m0/s1
InChIKeyKDHZRXOHIJZIMF-QWHCGFSZSA-N
XLogP3.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962735
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 4108071
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide (CID 9001543) is (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide is COc1ccc([C@H](C)N[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1Br.
What is the InChIKey of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is KDHZRXOHIJZIMF-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-12(14-9-10-17(26-3)16(20)11-14)21-13(2)18(24)23-19(25)22-15-7-5-4-6-8-15/h9-13,15,21H,4-8H2,1-3H3,(H2,22,23,24,25)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide?
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 426.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 9001543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).