N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

C22H36N4O3 — CID 111646754

IUPACN-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCCOCC1CCOC1
InChIInChI=1S/C22H36N4O3/c1-4-23-22(24-11-5-12-28-15-19-10-13-29-16-19)25-14-18-6-8-20(9-7-18)26-21(27)17(2)3/h6-9,17,19H,4-5,10-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyQWHMMDQQMJYHMA-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.78
Rot. Bonds11

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

N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111646754) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111646754
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCCOCC1CCOC1
InChIInChI=1S/C22H36N4O3/c1-4-23-22(24-11-5-12-28-15-19-10-13-29-16-19)25-14-18-6-8-20(9-7-18)26-21(27)17(2)3/h6-9,17,19H,4-5,10-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyQWHMMDQQMJYHMA-UHFFFAOYSA-N
XLogP2.78
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111645894
N-[4-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111239841
N-butyl-4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646875
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
2-methyl-N-[4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111641920
2-[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111647208
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111642604
N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111646754) is N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCCCOCC1CCOC1.
What is the InChIKey of N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is QWHMMDQQMJYHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-23-22(24-11-5-12-28-15-19-10-13-29-16-19)25-14-18-6-8-20(9-7-18)26-21(27)17(2)3/h6-9,17,19H,4-5,10-16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).