N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine

C27H40N6O2 — CID 17214885

IUPACN',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OCC)c1
InChIInChI=1S/C27H40N6O2/c1-4-7-18-32(19-8-5-2)20-12-17-28-22-23-15-16-25(26(21-23)34-6-3)35-27-29-30-31-33(27)24-13-10-9-11-14-24/h9-11,13-16,21,28H,4-8,12,17-20,22H2,1-3H3
InChIKeyNIMDMFRCHUKJBC-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.24
Rot. Bonds17

About N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine (PubChem CID 17214885) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
PubChem CID17214885
Molecular FormulaC27H40N6O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC NameN',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OCC)c1
InChIInChI=1S/C27H40N6O2/c1-4-7-18-32(19-8-5-2)20-12-17-28-22-23-15-16-25(26(21-23)34-6-3)35-27-29-30-31-33(27)24-13-10-9-11-14-24/h9-11,13-16,21,28H,4-8,12,17-20,22H2,1-3H3
InChIKeyNIMDMFRCHUKJBC-UHFFFAOYSA-N
XLogP5.24
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-phenylethanamine
CID 17212382
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17216172
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17212445
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17212404
N-[(2-chlorophenyl)methyl]-1-[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206323
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212403
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-2-amine
CID 17206343
2-(cyclohexen-1-yl)-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17210359
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3,4-dimethylaniline
CID 66539046

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine (CID 17214885) is N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OCC)c1.
What is the InChIKey of N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine?
The InChIKey is NIMDMFRCHUKJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-4-7-18-32(19-8-5-2)20-12-17-28-22-23-15-16-25(26(21-23)34-6-3)35-27-29-30-31-33(27)24-13-10-9-11-14-24/h9-11,13-16,21,28H,4-8,12,17-20,22H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine has a molecular weight of 480.66 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 17214885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).