N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

C21H34N4O2 — CID 111223219

IUPACN-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC
InChIInChI=1S/C21H34N4O2/c1-3-22-21(23-13-8-14-27-4-2)24-16-17-9-7-12-19(15-17)25-20(26)18-10-5-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyZANKKBMKQSJVFV-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.30
Rot. Bonds10

About N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 111223219) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID111223219
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC
InChIInChI=1S/C21H34N4O2/c1-3-22-21(23-13-8-14-27-4-2)24-16-17-9-7-12-19(15-17)25-20(26)18-10-5-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyZANKKBMKQSJVFV-UHFFFAOYSA-N
XLogP3.30
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111647185
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (CID 111223219) is N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC.
What is the InChIKey of N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is ZANKKBMKQSJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-22-21(23-13-8-14-27-4-2)24-16-17-9-7-12-19(15-17)25-20(26)18-10-5-6-11-18/h7,9,12,15,18H,3-6,8,10-11,13-14,16H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 374.53 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 111223219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).