N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide

C32H53N5O5 — CID 142313566

IUPACN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide
SMILESC=C/C(=N\N)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(CCCC)CC(OC)OC)c3)CC2)C1
InChIInChI=1S/C32H53N5O5/c1-5-7-16-36(25-31(39-3)40-4)30(38)13-22-41-21-12-28-10-8-9-27(24-28)11-17-35-18-14-32(15-19-35)26-37(20-23-42-32)29(6-2)34-33/h6,8-10,24,31H,2,5,7,11-23,25-26,33H2,1,3-4H3/b34-29+
InChIKeyONZUYFLWNXTYHW-RIHQVDFKSA-N
MW587.81 g/mol
LogP3.05
Rot. Bonds17

About N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide

N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide (PubChem CID 142313566) has the molecular formula C32H53N5O5 and a molecular weight of 587.81 g/mol. Its IUPAC name is N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide
PubChem CID142313566
Molecular FormulaC32H53N5O5
Molecular Weight587.81 g/mol
Exact Mass587.40
IUPAC NameN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide
SMILESC=C/C(=N\N)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(CCCC)CC(OC)OC)c3)CC2)C1
InChIInChI=1S/C32H53N5O5/c1-5-7-16-36(25-31(39-3)40-4)30(38)13-22-41-21-12-28-10-8-9-27(24-28)11-17-35-18-14-32(15-19-35)26-37(20-23-42-32)29(6-2)34-33/h6,8-10,24,31H,2,5,7,11-23,25-26,33H2,1,3-4H3/b34-29+
InChIKeyONZUYFLWNXTYHW-RIHQVDFKSA-N
XLogP3.05
TPSA102.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide (CID 142313566) is N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide is C=C/C(=N\N)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(CCCC)CC(OC)OC)c3)CC2)C1.
What is the InChIKey of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide?
The InChIKey is ONZUYFLWNXTYHW-RIHQVDFKSA-N. The full InChI is InChI=1S/C32H53N5O5/c1-5-7-16-36(25-31(39-3)40-4)30(38)13-22-41-21-12-28-10-8-9-27(24-28)11-17-35-18-14-32(15-19-35)26-37(20-23-42-32)29(6-2)34-33/h6,8-10,24,31H,2,5,7,11-23,25-26,33H2,1,3-4H3/b34-29+.
What are the key properties of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide?
N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide has a molecular weight of 587.81 g/mol, XLogP of 3.05, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-(4-prop-2-enehydrazonoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 142313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).