N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide

C23H47N7O4 — CID 59107940

IUPACN'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide
SMILESCCCNC(=O)CCC(=O)NCCN(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C23H47N7O4/c1-8-11-24-20(31)9-10-21(32)25-12-15-30(16-13-26-22(4,5)18(2)28-33)17-14-27-23(6,7)19(3)29-34/h26-27,33-34H,8-17H2,1-7H3,(H,24,31)(H,25,32)/b28-18-,29-19-
InChIKeyPIAPWASNBQZLJO-IFEPHKIBSA-N
MW485.67 g/mol
LogP1.15
Rot. Bonds18

About N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide

N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide (PubChem CID 59107940) has the molecular formula C23H47N7O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide.

Molecular Properties

Compound NameN'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide
PubChem CID59107940
Molecular FormulaC23H47N7O4
Molecular Weight485.67 g/mol
Exact Mass485.37
IUPAC NameN'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide
SMILESCCCNC(=O)CCC(=O)NCCN(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O
InChIInChI=1S/C23H47N7O4/c1-8-11-24-20(31)9-10-21(32)25-12-15-30(16-13-26-22(4,5)18(2)28-33)17-14-27-23(6,7)19(3)29-34/h26-27,33-34H,8-17H2,1-7H3,(H,24,31)(H,25,32)/b28-18-,29-19-
InChIKeyPIAPWASNBQZLJO-IFEPHKIBSA-N
XLogP1.15
TPSA150.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-3-(propylamino)butan-2-ylidene]hydroxylamine
CID 74050975
(NZ)-N-[3-[2-[2-aminoethyl-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethylamino]-3-methylbutan-2-ylidene]hydroxylamine
CID 59692224
3-[3-oxobutyl(propyl)amino]-N-propylpropanamide
CID 118297775
4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid
CID 90971469
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
N-[2-(diethylamino)ethyl]-4,4-dimethylpentanamide
CID 59170011
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-[2-(butanoylamino)ethyl-propylamino]ethyl]pentanamide
CID 156706251
4,4-dimethyl-5-oxo-N-propylhexanamide
CID 88908325
N-[2-[2-(heptanoylamino)ethyl-[2-(propanoylamino)ethyl]amino]ethyl]heptanamide
CID 90956908
3-bromo-N-propylpropanamide
CID 12680973
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455

Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide?
The IUPAC name of N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide (CID 59107940) is N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide.
What is the SMILES notation for N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide?
The canonical SMILES for N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide is CCCNC(=O)CCC(=O)NCCN(CCNC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.
What is the InChIKey of N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide?
The InChIKey is PIAPWASNBQZLJO-IFEPHKIBSA-N. The full InChI is InChI=1S/C23H47N7O4/c1-8-11-24-20(31)9-10-21(32)25-12-15-30(16-13-26-22(4,5)18(2)28-33)17-14-27-23(6,7)19(3)29-34/h26-27,33-34H,8-17H2,1-7H3,(H,24,31)(H,25,32)/b28-18-,29-19-.
What are the key properties of N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide?
N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide has a molecular weight of 485.67 g/mol, XLogP of 1.15, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide is sourced from PubChem (CID 59107940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).