3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one

C31H48ClN3O4 — CID 143461416

IUPAC3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one
SMILESC=N/C(=C\N(C)CC(C)=O)c1ccc(C)cc1.CC.CC.CC(C)Oc1ccc(C(=O)NCCCO)cc1Cl
InChIInChI=1S/C14H18N2O.C13H18ClNO3.2C2H6/c1-11-5-7-13(8-6-11)14(15-3)10-16(4)9-12(2)17;1-9(2)18-12-5-4-10(8-11(12)14)13(17)15-6-3-7-16;2*1-2/h5-8,10H,3,9H2,1-2,4H3;4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17);2*1-2H3/b14-10-;;;
InChIKeyUCAMUUHTGBIPBP-POPHLXOKSA-N
MW562.20 g/mol
LogP6.81
Rot. Bonds11

About 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one

3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one (PubChem CID 143461416) has the molecular formula C31H48ClN3O4 and a molecular weight of 562.20 g/mol. Its IUPAC name is 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one.

Molecular Properties

Compound Name3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one
PubChem CID143461416
Molecular FormulaC31H48ClN3O4
Molecular Weight562.20 g/mol
Exact Mass561.33
IUPAC Name3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one
SMILESC=N/C(=C\N(C)CC(C)=O)c1ccc(C)cc1.CC.CC.CC(C)Oc1ccc(C(=O)NCCCO)cc1Cl
InChIInChI=1S/C14H18N2O.C13H18ClNO3.2C2H6/c1-11-5-7-13(8-6-11)14(15-3)10-16(4)9-12(2)17;1-9(2)18-12-5-4-10(8-11(12)14)13(17)15-6-3-7-16;2*1-2/h5-8,10H,3,9H2,1-2,4H3;4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17);2*1-2H3/b14-10-;;;
InChIKeyUCAMUUHTGBIPBP-POPHLXOKSA-N
XLogP6.81
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide;ethane;(Z)-2-ethyl-N-[(Z)-1-(4-methylphenyl)prop-1-enyl]hept-5-en-1-imine
CID 143134874
3-chloro-4-ethoxy-N-(3-hydroxypropyl)benzamide
CID 98016868
(Z)-4-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylideneamino)-2-methyliminobut-3-enoic acid
CID 144544881
5-chloro-N-(3-hydroxypropyl)-6-propan-2-yloxypyridine-3-carboxamide
CID 78904618
acetonitrile;2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]acetic acid;ethane
CID 143134888
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
CID 71193897
N-(4-hydroxybutyl)-4-propan-2-yloxybenzamide
CID 106843629
N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-3-methyl-4-propan-2-yloxybenzamide
CID 143134984
3-chloro-4-[(3-chlorophenyl)methoxy]-N-(4-hydroxybutyl)benzamide
CID 25195088
ethane;N-(3-hydroxypropyl)-4-methylbenzamide;4-methylbenzamide
CID 143035952

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one?
The IUPAC name of 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one (CID 143461416) is 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one.
What is the SMILES notation for 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one?
The canonical SMILES for 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one is C=N/C(=C\N(C)CC(C)=O)c1ccc(C)cc1.CC.CC.CC(C)Oc1ccc(C(=O)NCCCO)cc1Cl.
What is the InChIKey of 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one?
The InChIKey is UCAMUUHTGBIPBP-POPHLXOKSA-N. The full InChI is InChI=1S/C14H18N2O.C13H18ClNO3.2C2H6/c1-11-5-7-13(8-6-11)14(15-3)10-16(4)9-12(2)17;1-9(2)18-12-5-4-10(8-11(12)14)13(17)15-6-3-7-16;2*1-2/h5-8,10H,3,9H2,1-2,4H3;4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17);2*1-2H3/b14-10-;;;.
What are the key properties of 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one?
3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one has a molecular weight of 562.20 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-hydroxypropyl)-4-propan-2-yloxybenzamide;ethane;1-[methyl-[(Z)-2-(methylideneamino)-2-(4-methylphenyl)ethenyl]amino]propan-2-one is sourced from PubChem (CID 143461416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).