4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide

C17H27N5O4 — CID 20641933

IUPAC4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCOCCOCCNC(=O)C(C)N(C)C(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H27N5O4/c1-12(15(23)20-8-9-26-11-10-25-3)22(2)16(24)13-4-6-14(7-5-13)21-17(18)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H4,18,19,21)
InChIKeyXBENYNNIGSOEMC-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.17
Rot. Bonds10

About 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide

4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide (PubChem CID 20641933) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
PubChem CID20641933
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide
SMILESCOCCOCCNC(=O)C(C)N(C)C(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H27N5O4/c1-12(15(23)20-8-9-26-11-10-25-3)22(2)16(24)13-4-6-14(7-5-13)21-17(18)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H4,18,19,21)
InChIKeyXBENYNNIGSOEMC-UHFFFAOYSA-N
XLogP-0.17
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-(propan-2-ylideneamino)benzamide
CID 118012728
[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20641918
1-[2-[2-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]oxypropoxy]ethoxy]propan-2-yl 2-[[4-(diaminomethylideneamino)benzoyl]amino]acetate
CID 20641888
(2R)-2-amino-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 78977070
N-[2-(2-methoxyethoxy)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55685287
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]benzamide
CID 104561439
1-N-[2-(2-methoxyethoxy)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide;molecular hydrogen
CID 166130832
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071
4-(diaminomethylideneamino)benzamide
CID 12818149
N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 59789572

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide (CID 20641933) is 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide is COCCOCCNC(=O)C(C)N(C)C(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide?
The InChIKey is XBENYNNIGSOEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-12(15(23)20-8-9-26-11-10-25-3)22(2)16(24)13-4-6-14(7-5-13)21-17(18)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H4,18,19,21).
What are the key properties of 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide?
4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide has a molecular weight of 365.43 g/mol, XLogP of -0.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 20641933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).