N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride

C20H33ClN2O4 — CID 71315203

IUPACN-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
SMILESCl.[2H]C([2H])(NC(C)C)C([2H])(O)C([2H])([2H])Oc1ccc(NC(=O)CCC)cc1C(=O)CCC
InChIInChI=1S/C20H32N2O4.ClH/c1-5-7-18(24)17-11-15(22-20(25)8-6-2)9-10-19(17)26-13-16(23)12-21-14(3)4;/h9-11,14,16,21,23H,5-8,12-13H2,1-4H3,(H,22,25);1H/i12D2,13D2,16D;
InChIKeyNOQLJJJTTFSZOV-SWNQEQABSA-N
MW405.98 g/mol
LogP3.57
Rot. Bonds12

About N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride

N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride (PubChem CID 71315203) has the molecular formula C20H33ClN2O4 and a molecular weight of 405.98 g/mol. Its IUPAC name is N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
PubChem CID71315203
Molecular FormulaC20H33ClN2O4
Molecular Weight405.98 g/mol
Exact Mass405.24
IUPAC NameN-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
SMILESCl.[2H]C([2H])(NC(C)C)C([2H])(O)C([2H])([2H])Oc1ccc(NC(=O)CCC)cc1C(=O)CCC
InChIInChI=1S/C20H32N2O4.ClH/c1-5-7-18(24)17-11-15(22-20(25)8-6-2)9-10-19(17)26-13-16(23)12-21-14(3)4;/h9-11,14,16,21,23H,5-8,12-13H2,1-4H3,(H,22,25);1H/i12D2,13D2,16D;
InChIKeyNOQLJJJTTFSZOV-SWNQEQABSA-N
XLogP3.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.98
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride?
The IUPAC name of N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride (CID 71315203) is N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride.
What is the SMILES notation for N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride?
The canonical SMILES for N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride is Cl.[2H]C([2H])(NC(C)C)C([2H])(O)C([2H])([2H])Oc1ccc(NC(=O)CCC)cc1C(=O)CCC.
What is the InChIKey of N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride?
The InChIKey is NOQLJJJTTFSZOV-SWNQEQABSA-N. The full InChI is InChI=1S/C20H32N2O4.ClH/c1-5-7-18(24)17-11-15(22-20(25)8-6-2)9-10-19(17)26-13-16(23)12-21-14(3)4;/h9-11,14,16,21,23H,5-8,12-13H2,1-4H3,(H,22,25);1H/i12D2,13D2,16D;.
What are the key properties of N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride?
N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride has a molecular weight of 405.98 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butanoyl-4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 71315203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).