4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone

C34H45N5O4 — CID 158582879

IUPAC4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.O=Cc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C19H27N3O2.C15H18N2O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-11-12-1-3-13(4-2-12)15(19)17-9-7-16(8-10-17)14-5-6-14/h1-4,18H,5-15H2;1-4,11,14H,5-10H2
InChIKeyHTLVHAKFFRNJBJ-UHFFFAOYSA-N
MW587.77 g/mol
LogP2.86
Rot. Bonds7

About 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone

4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 158582879) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
PubChem CID158582879
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.O=Cc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C19H27N3O2.C15H18N2O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-11-12-1-3-13(4-2-12)15(19)17-9-7-16(8-10-17)14-5-6-14/h1-4,18H,5-15H2;1-4,11,14H,5-10H2
InChIKeyHTLVHAKFFRNJBJ-UHFFFAOYSA-N
XLogP2.86
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine
CID 159518316
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 167833927
[(3R)-3-aminopiperidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 124594256
4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073468
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
1-[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55623264
CID 59303659
CID 59303659
(4-aminophenyl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 158649732
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55845372
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone (CID 158582879) is 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone is O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.O=Cc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is HTLVHAKFFRNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C15H18N2O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-11-12-1-3-13(4-2-12)15(19)17-9-7-16(8-10-17)14-5-6-14/h1-4,18H,5-15H2;1-4,11,14H,5-10H2.
What are the key properties of 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone?
4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 587.77 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 158582879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).