N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide

C30H41N5O3 — CID 58870668

IUPACN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
SMILES[C-]#[N+]c1cc(NC(=O)C(CC)CC)ccc1N1CCN(C(C(=O)N(CC)CC)c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H41N5O3/c1-7-22(8-2)29(36)32-24-13-16-27(26(21-24)31-5)34-17-19-35(20-18-34)28(30(37)33(9-3)10-4)23-11-14-25(38-6)15-12-23/h11-16,21-22,28H,7-10,17-20H2,1-4,6H3,(H,32,36)
InChIKeyDUFBHLVABAWVGD-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.35
Rot. Bonds11

About N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide

N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide (PubChem CID 58870668) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
PubChem CID58870668
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC NameN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
SMILES[C-]#[N+]c1cc(NC(=O)C(CC)CC)ccc1N1CCN(C(C(=O)N(CC)CC)c2ccc(OC)cc2)CC1
InChIInChI=1S/C30H41N5O3/c1-7-22(8-2)29(36)32-24-13-16-27(26(21-24)31-5)34-17-19-35(20-18-34)28(30(37)33(9-3)10-4)23-11-14-25(38-6)15-12-23/h11-16,21-22,28H,7-10,17-20H2,1-4,6H3,(H,32,36)
InChIKeyDUFBHLVABAWVGD-UHFFFAOYSA-N
XLogP5.35
TPSA69.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69322347
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702
N-[2-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]pyrimidin-5-yl]-2-ethylbutanamide
CID 58870770
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870639
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
5-acetamido-N,N-diethyl-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42675192
N-[4-[4-[2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-2-methylpiperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69304459

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide (CID 58870668) is N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide is [C-]#[N+]c1cc(NC(=O)C(CC)CC)ccc1N1CCN(C(C(=O)N(CC)CC)c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide?
The InChIKey is DUFBHLVABAWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-7-22(8-2)29(36)32-24-13-16-27(26(21-24)31-5)34-17-19-35(20-18-34)28(30(37)33(9-3)10-4)23-11-14-25(38-6)15-12-23/h11-16,21-22,28H,7-10,17-20H2,1-4,6H3,(H,32,36).
What are the key properties of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide has a molecular weight of 519.69 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide is sourced from PubChem (CID 58870668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).