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

C18H20BrN3O3 — CID 9001607

IUPAC(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide
SMILESCOc1ccc([C@H](C)N[C@@H](C(=O)NC(N)=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H20BrN3O3/c1-11(13-8-9-15(25-2)14(19)10-13)21-16(17(23)22-18(20)24)12-6-4-3-5-7-12/h3-11,16,21H,1-2H3,(H3,20,22,23,24)/t11-,16+/m0/s1
InChIKeyCTDPPJBWKFIIQY-MEDUHNTESA-N
MW406.28 g/mol
LogP3.04
Rot. Bonds6

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

(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide (PubChem CID 9001607) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide
PubChem CID9001607
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide
SMILESCOc1ccc([C@H](C)N[C@@H](C(=O)NC(N)=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H20BrN3O3/c1-11(13-8-9-15(25-2)14(19)10-13)21-16(17(23)22-18(20)24)12-6-4-3-5-7-12/h3-11,16,21H,1-2H3,(H3,20,22,23,24)/t11-,16+/m0/s1
InChIKeyCTDPPJBWKFIIQY-MEDUHNTESA-N
XLogP3.04
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-carbamoyl-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-phenylacetamide
CID 8599213
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
(2R)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788667
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
CID 119694035
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
(2S)-2-(3-bromo-4-methoxyanilino)-2-phenylacetamide
CID 95623687
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
2-[[(R)-(3-bromo-4-methoxyphenyl)-phenylmethyl]amino]acetamide
CID 95149839

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide (CID 9001607) is (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide is COc1ccc([C@H](C)N[C@@H](C(=O)NC(N)=O)c2ccccc2)cc1Br.
What is the InChIKey of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide?
The InChIKey is CTDPPJBWKFIIQY-MEDUHNTESA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-11(13-8-9-15(25-2)14(19)10-13)21-16(17(23)22-18(20)24)12-6-4-3-5-7-12/h3-11,16,21H,1-2H3,(H3,20,22,23,24)/t11-,16+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide?
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide has a molecular weight of 406.28 g/mol, XLogP of 3.04, 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-carbamoyl-2-phenylacetamide is sourced from PubChem (CID 9001607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).