2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

C26H34ClN3O5 — CID 25183940

IUPAC2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
SMILESCNC[C@H](CC1CCOCC1)NC(=O)c1cccc([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H34ClN3O5/c1-28-17-23(14-18-8-11-34-12-9-18)30-25(31)21-6-2-4-19(15-21)24(35-13-10-29-26(32)33)20-5-3-7-22(27)16-20/h2-7,15-16,18,23-24,28-29H,8-14,17H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyCCKKBJYPXGDGFA-BJKOFHAPSA-N
MW504.03 g/mol
LogP3.85
Rot. Bonds12

About 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (PubChem CID 25183940) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
PubChem CID25183940
Molecular FormulaC26H34ClN3O5
Molecular Weight504.03 g/mol
Exact Mass503.22
IUPAC Name2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
SMILESCNC[C@H](CC1CCOCC1)NC(=O)c1cccc([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H34ClN3O5/c1-28-17-23(14-18-8-11-34-12-9-18)30-25(31)21-6-2-4-19(15-21)24(35-13-10-29-26(32)33)20-5-3-7-22(27)16-20/h2-7,15-16,18,23-24,28-29H,8-14,17H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1
InChIKeyCCKKBJYPXGDGFA-BJKOFHAPSA-N
XLogP3.85
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(3-chlorophenyl)-[3-[[1-(methylamino)-1-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 68725601
2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68724871
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
CID 67190776
2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68726399
2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid
CID 69190549
2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
CID 67251310
2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 68709348
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68604099
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid
CID 68714841

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The IUPAC name of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (CID 25183940) is 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The canonical SMILES for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is CNC[C@H](CC1CCOCC1)NC(=O)c1cccc([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The InChIKey is CCKKBJYPXGDGFA-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H34ClN3O5/c1-28-17-23(14-18-8-11-34-12-9-18)30-25(31)21-6-2-4-19(15-21)24(35-13-10-29-26(32)33)20-5-3-7-22(27)16-20/h2-7,15-16,18,23-24,28-29H,8-14,17H2,1H3,(H,30,31)(H,32,33)/t23-,24+/m0/s1.
What are the key properties of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid has a molecular weight of 504.03 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 25183940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).