N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

C24H30N4O2 — CID 111950271

IUPACN-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H30N4O2/c1-2-25-24(27-16-21-14-19-8-3-4-12-22(19)30-21)26-15-17-7-5-11-20(13-17)28-23(29)18-9-6-10-18/h3-5,7-8,11-13,18,21H,2,6,9-10,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIEQPBLXUVWLDIC-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.48
Rot. Bonds7

About N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111950271) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111950271
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C24H30N4O2/c1-2-25-24(27-16-21-14-19-8-3-4-12-22(19)30-21)26-15-17-7-5-11-20(13-17)28-23(29)18-9-6-10-18/h3-5,7-8,11-13,18,21H,2,6,9-10,14-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIEQPBLXUVWLDIC-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950071
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111950015
4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111950322
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111929758

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111950271) is N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1.
What is the InChIKey of N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is IEQPBLXUVWLDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-25-24(27-16-21-14-19-8-3-4-12-22(19)30-21)26-15-17-7-5-11-20(13-17)28-23(29)18-9-6-10-18/h3-5,7-8,11-13,18,21H,2,6,9-10,14-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111950271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).