N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

C21H36N4O2 — CID 111239841

IUPACN-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCCCOCCCN/C(=N/Cc1ccc(NC(=O)C(C)C)cc1)NCC
InChIInChI=1S/C21H36N4O2/c1-5-7-14-27-15-8-13-23-21(22-6-2)24-16-18-9-11-19(12-10-18)25-20(26)17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyHXGIPTFUSWVADN-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.54
Rot. Bonds12

About N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111239841) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111239841
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCCCOCCCN/C(=N/Cc1ccc(NC(=O)C(C)C)cc1)NCC
InChIInChI=1S/C21H36N4O2/c1-5-7-14-27-15-8-13-23-21(22-6-2)24-16-18-9-11-19(12-10-18)25-20(26)17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyHXGIPTFUSWVADN-UHFFFAOYSA-N
XLogP3.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.54
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-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111399236
N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111646754
N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111693032
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
N-[4-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109473577
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111239841) is N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCCCOCCCN/C(=N/Cc1ccc(NC(=O)C(C)C)cc1)NCC.
What is the InChIKey of N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is HXGIPTFUSWVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-7-14-27-15-8-13-23-21(22-6-2)24-16-18-9-11-19(12-10-18)25-20(26)17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 376.55 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).