N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

C22H31N5O3 — CID 175680030

IUPACN-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCNCC3)ON2)cc1
InChIInChI=1S/C22H31N5O3/c1-3-4-13-28-20-7-5-18(6-8-20)14-27(15-19-16-29-17(2)24-19)21-25-22(30-26-21)9-11-23-12-10-22/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,25,26)
InChIKeyKHDLGTDIDONPBX-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.13
Rot. Bonds8

About N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (PubChem CID 175680030) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
PubChem CID175680030
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCNCC3)ON2)cc1
InChIInChI=1S/C22H31N5O3/c1-3-4-13-28-20-7-5-18(6-8-20)14-27(15-19-16-29-17(2)24-19)21-25-22(30-26-21)9-11-23-12-10-22/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,25,26)
InChIKeyKHDLGTDIDONPBX-UHFFFAOYSA-N
XLogP3.13
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.13
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

benzyl 3-[(4-butoxyphenyl)methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 176600262
benzyl 3-[(4-butoxyphenyl)methyl-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]amino]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 176600259
N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
CID 175679920
8-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
CID 175679983
1-(4-butoxyphenyl)-N-[(2-methyl-1,3-oxazol-4-yl)methyl]methanamine
CID 171051063
6-[(2-methyl-1,3-oxazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 146041352
1-(4-butoxyphenyl)-N-methanidyl-N-methylmethanamine
CID 59280482
N-(4-butoxyphenyl)-N-methyl-2-(4-methylpiperidin-4-yl)acetamide
CID 21300933
(4-propoxyphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570590
2-[(4-tetradecoxyphenyl)methyl]-4,5-dihydro-1H-imidazole
CID 11574302
6-butoxyspiro[chromene-2,4'-piperidine]
CID 82045814
2-[acetyl-[[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-phenylacetic acid
CID 142216313

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (CID 175680030) is N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is CCCCOc1ccc(CN(Cc2coc(C)n2)C2=NC3(CCNCC3)ON2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The InChIKey is KHDLGTDIDONPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-4-13-28-20-7-5-18(6-8-20)14-27(15-19-16-29-17(2)24-19)21-25-22(30-26-21)9-11-23-12-10-22/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,25,26).
What are the key properties of N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine has a molecular weight of 413.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is sourced from PubChem (CID 175680030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).