3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate

C26H43N3O7S — CID 152765106

IUPAC3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate
SMILESCCCCOc1ccc2c(c1)C(CS(=O)(=O)NCCCOC(=O)NCCN1CCOCC1)CC(C)(C)O2
InChIInChI=1S/C26H43N3O7S/c1-4-5-14-34-22-7-8-24-23(18-22)21(19-26(2,3)36-24)20-37(31,32)28-9-6-15-35-25(30)27-10-11-29-12-16-33-17-13-29/h7-8,18,21,28H,4-6,9-17,19-20H2,1-3H3,(H,27,30)
InChIKeyYGDBKSQGUPHVPB-UHFFFAOYSA-N
MW541.71 g/mol
LogP2.88
Rot. Bonds14

About 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate

3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 152765106) has the molecular formula C26H43N3O7S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate
PubChem CID152765106
Molecular FormulaC26H43N3O7S
Molecular Weight541.71 g/mol
Exact Mass541.28
IUPAC Name3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate
SMILESCCCCOc1ccc2c(c1)C(CS(=O)(=O)NCCCOC(=O)NCCN1CCOCC1)CC(C)(C)O2
InChIInChI=1S/C26H43N3O7S/c1-4-5-14-34-22-7-8-24-23(18-22)21(19-26(2,3)36-24)20-37(31,32)28-9-6-15-35-25(30)27-10-11-29-12-16-33-17-13-29/h7-8,18,21,28H,4-6,9-17,19-20H2,1-3H3,(H,27,30)
InChIKeyYGDBKSQGUPHVPB-UHFFFAOYSA-N
XLogP2.88
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]-2-oxopentyl]amino]acetate
CID 139799639
6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 11831848
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 21264515
N-butyl-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-amine
CID 82461986
4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
CID 59941134
N-(2-morpholin-4-ylethyl)-4-propoxybenzamide chloride
CID 53352023
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
N'-[(4-butoxyphenyl)methylideneamino]-N-(2-morpholin-4-ylethyl)oxamide
CID 5171028
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063

Frequently Asked Questions

What is the IUPAC name of 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate (CID 152765106) is 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate is CCCCOc1ccc2c(c1)C(CS(=O)(=O)NCCCOC(=O)NCCN1CCOCC1)CC(C)(C)O2.
What is the InChIKey of 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is YGDBKSQGUPHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O7S/c1-4-5-14-34-22-7-8-24-23(18-22)21(19-26(2,3)36-24)20-37(31,32)28-9-6-15-35-25(30)27-10-11-29-12-16-33-17-13-29/h7-8,18,21,28H,4-6,9-17,19-20H2,1-3H3,(H,27,30).
What are the key properties of 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate?
3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 541.71 g/mol, XLogP of 2.88, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)methylsulfonylamino]propyl N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 152765106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).