N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

C26H31N5O2 — CID 111553163

IUPACN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C26H31N5O2/c1-2-27-26(29-17-23-18-33-25(31-23)21-12-4-3-5-13-21)28-16-19-9-8-14-22(15-19)30-24(32)20-10-6-7-11-20/h3-5,8-9,12-15,18,20H,2,6-7,10-11,16-17H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeySWRCEBULVMQZRR-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.73
Rot. Bonds8

About N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 111553163) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID111553163
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C26H31N5O2/c1-2-27-26(29-17-23-18-33-25(31-23)21-12-4-3-5-13-21)28-16-19-9-8-14-22(15-19)30-24(32)20-10-6-7-11-20/h3-5,8-9,12-15,18,20H,2,6-7,10-11,16-17H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeySWRCEBULVMQZRR-UHFFFAOYSA-N
XLogP4.73
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.73
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-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111552553
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
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
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111533816
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111843698
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (CID 111553163) is N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is SWRCEBULVMQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-2-27-26(29-17-23-18-33-25(31-23)21-12-4-3-5-13-21)28-16-19-9-8-14-22(15-19)30-24(32)20-10-6-7-11-20/h3-5,8-9,12-15,18,20H,2,6-7,10-11,16-17H2,1H3,(H,30,32)(H2,27,28,29).
What are the key properties of N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 111553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).