2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

C27H36ClN3O4 — CID 68726399

IUPAC2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
SMILESCNCC(C)N(C(=O)c1cccc(C(OCCNC(=O)O)c2cccc(Cl)c2)c1)C1CCCCC1
InChIInChI=1S/C27H36ClN3O4/c1-19(18-29-2)31(24-12-4-3-5-13-24)26(32)22-10-6-8-20(16-22)25(35-15-14-30-27(33)34)21-9-7-11-23(28)17-21/h6-11,16-17,19,24-25,29-30H,3-5,12-15,18H2,1-2H3,(H,33,34)
InChIKeyVNNHXCRHUQPORI-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.10
Rot. Bonds11

About 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (PubChem CID 68726399) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
PubChem CID68726399
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
SMILESCNCC(C)N(C(=O)c1cccc(C(OCCNC(=O)O)c2cccc(Cl)c2)c1)C1CCCCC1
InChIInChI=1S/C27H36ClN3O4/c1-19(18-29-2)31(24-12-4-3-5-13-24)26(32)22-10-6-8-20(16-22)25(35-15-14-30-27(33)34)21-9-7-11-23(28)17-21/h6-11,16-17,19,24-25,29-30H,3-5,12-15,18H2,1-2H3,(H,33,34)
InChIKeyVNNHXCRHUQPORI-UHFFFAOYSA-N
XLogP5.10
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 25183940
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
CID 67251310
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
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
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
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)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 68709348
methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 69041579
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
CID 67190776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The IUPAC name of 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (CID 68726399) is 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The canonical SMILES for 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is CNCC(C)N(C(=O)c1cccc(C(OCCNC(=O)O)c2cccc(Cl)c2)c1)C1CCCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
The InChIKey is VNNHXCRHUQPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-19(18-29-2)31(24-12-4-3-5-13-24)26(32)22-10-6-8-20(16-22)25(35-15-14-30-27(33)34)21-9-7-11-23(28)17-21/h6-11,16-17,19,24-25,29-30H,3-5,12-15,18H2,1-2H3,(H,33,34).
What are the key properties of 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?
2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid has a molecular weight of 502.06 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68726399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).