N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

C24H30N4O3 — CID 111843698

IUPACN-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O3/c1-2-25-24(27-15-18-10-11-21-22(13-18)31-16-30-21)26-14-17-6-5-9-20(12-17)28-23(29)19-7-3-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyLHOOVWACBQFJDK-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 111843698) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID111843698
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N4O3/c1-2-25-24(27-15-18-10-11-21-22(13-18)31-16-30-21)26-14-17-6-5-9-20(12-17)28-23(29)19-7-3-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyLHOOVWACBQFJDK-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111553163
N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111380372
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (CID 111843698) is N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is LHOOVWACBQFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-25-24(27-15-18-10-11-21-22(13-18)31-16-30-21)26-14-17-6-5-9-20(12-17)28-23(29)19-7-3-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 111843698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).