N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

C21H31N3O4 — CID 2867599

IUPACN-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C21H31N3O4/c1-15(11-20(25)22-17-9-7-5-4-6-8-10-17)23-24-21(26)16-12-18(27-2)14-19(13-16)28-3/h12-14,17H,4-11H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyBDZRZNZWULFSDX-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.43
Rot. Bonds7

About N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (PubChem CID 2867599) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
PubChem CID2867599
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C21H31N3O4/c1-15(11-20(25)22-17-9-7-5-4-6-8-10-17)23-24-21(26)16-12-18(27-2)14-19(13-16)28-3/h12-14,17H,4-11H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyBDZRZNZWULFSDX-UHFFFAOYSA-N
XLogP3.43
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
CID 171981064
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
N-[3-(cyclohexylamino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191583
4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 6035728
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164
N-[(E)-[4-(cycloheptylamino)-4-oxobutan-2-ylidene]amino]cyclohexanecarboxamide
CID 17369175
N-[[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]pyridine-2-carboxamide
CID 3108542
3,5-dimethoxy-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 46501874
N-[(Z)-[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6379341
tert-butyl N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6141635

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (CID 2867599) is N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NN=C(C)CC(=O)NC2CCCCCCC2)c1.
What is the InChIKey of N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The InChIKey is BDZRZNZWULFSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(11-20(25)22-17-9-7-5-4-6-8-10-17)23-24-21(26)16-12-18(27-2)14-19(13-16)28-3/h12-14,17H,4-11H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide has a molecular weight of 389.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclooctylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2867599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).