2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid

C24H39ClN4O5 — CID 69190549

IUPAC2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid
SMILESCNCC(C[C@H]1CCCCOC1)NC(=O)N(C)CCC(OCCNC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C24H39ClN4O5/c1-26-16-21(14-18-6-3-4-12-33-17-18)28-23(30)29(2)11-9-22(34-13-10-27-24(31)32)19-7-5-8-20(25)15-19/h5,7-8,15,18,21-22,26-27H,3-4,6,9-14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,21?,22?/m1/s1
InChIKeyCUYYBWWKRXJPGI-OSFYOIPJSA-N
MW499.05 g/mol
LogP3.49
Rot. Bonds13

About 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid

2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid (PubChem CID 69190549) has the molecular formula C24H39ClN4O5 and a molecular weight of 499.05 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid
PubChem CID69190549
Molecular FormulaC24H39ClN4O5
Molecular Weight499.05 g/mol
Exact Mass498.26
IUPAC Name2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid
SMILESCNCC(C[C@H]1CCCCOC1)NC(=O)N(C)CCC(OCCNC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C24H39ClN4O5/c1-26-16-21(14-18-6-3-4-12-33-17-18)28-23(30)29(2)11-9-22(34-13-10-27-24(31)32)19-7-5-8-20(25)15-19/h5,7-8,15,18,21-22,26-27H,3-4,6,9-14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,21?,22?/m1/s1
InChIKeyCUYYBWWKRXJPGI-OSFYOIPJSA-N
XLogP3.49
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 53.49
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

2-[(1S)-1-(3-chlorophenyl)-3-[ethyl-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethyl-methylcarbamic acid
CID 66704463
[(2S)-2-[[[3-(3-chlorophenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-methylcarbamoyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68603515
2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 68709348
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 25183940
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68724871
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)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 91178185
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
methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 59378394
methyl N-[3-[3-chloro-N-[2-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
CID 66704405
methyl N-[3-[3-chloro-N-[2-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl-methylamino]ethyl]anilino]propyl]carbamate
CID 25131987

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid (CID 69190549) is 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid is CNCC(C[C@H]1CCCCOC1)NC(=O)N(C)CCC(OCCNC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid?
The InChIKey is CUYYBWWKRXJPGI-OSFYOIPJSA-N. The full InChI is InChI=1S/C24H39ClN4O5/c1-26-16-21(14-18-6-3-4-12-33-17-18)28-23(30)29(2)11-9-22(34-13-10-27-24(31)32)19-7-5-8-20(25)15-19/h5,7-8,15,18,21-22,26-27H,3-4,6,9-14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t18-,21?,22?/m1/s1.
What are the key properties of 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid?
2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid has a molecular weight of 499.05 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-3-[methyl-[[1-(methylamino)-3-[(3R)-oxepan-3-yl]propan-2-yl]carbamoyl]amino]propoxy]ethylcarbamic acid is sourced from PubChem (CID 69190549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).