N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide

C23H29N3O5 — CID 143408561

IUPACN-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2CO/C(=C/C=C\N)C(C)N)cc(OC)c1OC
InChIInChI=1S/C23H29N3O5/c1-15(25)19(10-7-11-24)31-14-16-8-5-6-9-18(16)26-23(27)17-12-20(28-2)22(30-4)21(13-17)29-3/h5-13,15H,14,24-25H2,1-4H3,(H,26,27)/b11-7-,19-10+
InChIKeyLAIVNPUVZWWQSL-WMUKWCMQSA-N
MW427.50 g/mol
LogP3.18
Rot. Bonds10

About N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide

N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 143408561) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID143408561
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2CO/C(=C/C=C\N)C(C)N)cc(OC)c1OC
InChIInChI=1S/C23H29N3O5/c1-15(25)19(10-7-11-24)31-14-16-8-5-6-9-18(16)26-23(27)17-12-20(28-2)22(30-4)21(13-17)29-3/h5-13,15H,14,24-25H2,1-4H3,(H,26,27)/b11-7-,19-10+
InChIKeyLAIVNPUVZWWQSL-WMUKWCMQSA-N
XLogP3.18
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 126008715
N-(2-bromophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31841522
N-[2-(ethylaminomethyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
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3-chloro-5-methoxy-N-(2-methylphenyl)-4-(2-methylpropoxy)benzamide
CID 2599000
N-(2-acetylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31842136
N-[2-(dimethylamino)phenyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 157076630

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide (CID 143408561) is N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccccc2CO/C(=C/C=C\N)C(C)N)cc(OC)c1OC.
What is the InChIKey of N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is LAIVNPUVZWWQSL-WMUKWCMQSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-15(25)19(10-7-11-24)31-14-16-8-5-6-9-18(16)26-23(27)17-12-20(28-2)22(30-4)21(13-17)29-3/h5-13,15H,14,24-25H2,1-4H3,(H,26,27)/b11-7-,19-10+.
What are the key properties of N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide?
N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 427.50 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E,5Z)-2,6-diaminohexa-3,5-dien-3-yl]oxymethyl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 143408561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).