N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

C22H27ClN4O — CID 111174939

IUPACN-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccccc1Cl
InChIInChI=1S/C22H27ClN4O/c1-2-24-22(26-15-18-8-3-4-12-20(18)23)25-14-16-7-5-11-19(13-16)27-21(28)17-9-6-10-17/h3-5,7-8,11-13,17H,2,6,9-10,14-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyQSTOFCYPKQDAFF-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.33
Rot. Bonds7

About N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111174939) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111174939
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC NameN-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccccc1Cl
InChIInChI=1S/C22H27ClN4O/c1-2-24-22(26-15-18-8-3-4-12-20(18)23)25-14-16-7-5-11-19(13-16)27-21(28)17-9-6-10-17/h3-5,7-8,11-13,17H,2,6,9-10,14-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyQSTOFCYPKQDAFF-UHFFFAOYSA-N
XLogP4.33
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111843698
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111955960
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111173988

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111174939) is N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccccc1Cl.
What is the InChIKey of N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is QSTOFCYPKQDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-2-24-22(26-15-18-8-3-4-12-20(18)23)25-14-16-7-5-11-19(13-16)27-21(28)17-9-6-10-17/h3-5,7-8,11-13,17H,2,6,9-10,14-15H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 398.94 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111174939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).