N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine

C25H36N4O — CID 71300665

IUPACN,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine
SMILESCCN(CC)CCO/N=C1/C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIInChI=1S/C25H36N4O/c1-4-25-13-9-14-28-15-12-20-19-10-7-8-11-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27(5-2)6-3/h7-8,10-11,24H,4-6,9,12-18H2,1-3H3/b26-22-/t24-,25+/m1/s1
InChIKeyCIIHGFHJTONEFX-FHOFUINGSA-N
MW408.59 g/mol
LogP4.65
Rot. Bonds7

About N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine

N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine (PubChem CID 71300665) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine
PubChem CID71300665
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC NameN,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine
SMILESCCN(CC)CCO/N=C1/C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIInChI=1S/C25H36N4O/c1-4-25-13-9-14-28-15-12-20-19-10-7-8-11-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27(5-2)6-3/h7-8,10-11,24H,4-6,9,12-18H2,1-3H3/b26-22-/t24-,25+/m1/s1
InChIKeyCIIHGFHJTONEFX-FHOFUINGSA-N
XLogP4.65
TPSA33.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine?
The IUPAC name of N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine (CID 71300665) is N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine.
What is the SMILES notation for N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine?
The canonical SMILES for N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine is CCN(CC)CCO/N=C1/C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32.
What is the InChIKey of N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine?
The InChIKey is CIIHGFHJTONEFX-FHOFUINGSA-N. The full InChI is InChI=1S/C25H36N4O/c1-4-25-13-9-14-28-15-12-20-19-10-7-8-11-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27(5-2)6-3/h7-8,10-11,24H,4-6,9,12-18H2,1-3H3/b26-22-/t24-,25+/m1/s1.
What are the key properties of N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine?
N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine has a molecular weight of 408.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxyethanamine is sourced from PubChem (CID 71300665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).