N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide

C21H25N4O4+ — CID 6966568

IUPACN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide
SMILESNC(=O)COc1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N4O4/c22-20(26)15-29-19-7-3-16(4-8-19)13-23-24-21(27)18-5-1-17(2-6-18)14-25-9-11-28-12-10-25/h1-8,13H,9-12,14-15H2,(H2,22,26)(H,24,27)/p+1/b23-13-
InChIKeyXVXKJMMQCHSHEC-QRVIBDJDSA-O
MW397.46 g/mol
LogP-0.27
Rot. Bonds8

About N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide

N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide (PubChem CID 6966568) has the molecular formula C21H25N4O4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide
PubChem CID6966568
Molecular FormulaC21H25N4O4+
Molecular Weight397.46 g/mol
Exact Mass397.19
IUPAC NameN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide
SMILESNC(=O)COc1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N4O4/c22-20(26)15-29-19-7-3-16(4-8-19)13-23-24-21(27)18-5-1-17(2-6-18)14-25-9-11-28-12-10-25/h1-8,13H,9-12,14-15H2,(H2,22,26)(H,24,27)/p+1/b23-13-
InChIKeyXVXKJMMQCHSHEC-QRVIBDJDSA-O
XLogP-0.27
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 3663475
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-fluorobenzamide
CID 96885337
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-methoxybenzamide
CID 6874443
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-phenylbenzamide
CID 24819612
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
4-(morpholin-4-ium-4-ylmethyl)-N-(4-prop-2-enoxyphenyl)benzamide
CID 7372335
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
4-(2-amino-2-oxoethoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3265840
4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide (CID 6966568) is N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The canonical SMILES for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide is NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The InChIKey is XVXKJMMQCHSHEC-QRVIBDJDSA-O. The full InChI is InChI=1S/C21H24N4O4/c22-20(26)15-29-19-7-3-16(4-8-19)13-23-24-21(27)18-5-1-17(2-6-18)14-25-9-11-28-12-10-25/h1-8,13H,9-12,14-15H2,(H2,22,26)(H,24,27)/p+1/b23-13-.
What are the key properties of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide has a molecular weight of 397.46 g/mol, XLogP of -0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide is sourced from PubChem (CID 6966568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).